枯烯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

枯烯 基本信息

中文名称:
枯烯 
中文别名:
异丙基苯;
异丙苯;
异丙基;
1-甲基乙基苯;
枯烯 
英文名称:
Benzene,(1-methylethyl)-
英文别名:
cumene;
isopropyl-amidosulfuric acid;
Isopropyl-amidoschwefelsaeure;
isopropyl-benzene;
(1-Methylethyl)sulfamic Acid;
iPr-benzene;
CUMENE;
isopropylaminosulfonic acid;
Sulfamic acid,N-(1-methylethyl);
Schwefelsaeure-mono-isopropylamid;
Sulfamic acid,(1-methylethyl);
isopropyl-sulfamic acid;
i-propylbenzene;
Isopropylsulphamic acid 
CAS No.:
98-82-8
分 子 式:
C9H12
分 子 量:
120.19
精确分子量:
120.09400
PSA:
0.00000
MDL:
MFCD00008881
EINECS:
202-704-5
BRN:
1236613
InChI:
InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
危险品标志:
HarmfulXnDangerousN
风险术语:
R10;R37;R51/53;R65;;
安全术语:
S24;S37;S61;S62;
分子结构式:
SDS:
查看

枯烯 制备方法及用途

制备方法

1.由苯与丙烯进行烷基化反应而得。通常采用三氯化铝为催化剂、氯化氢为促进剂,反应在常压和95℃左右进行。除生成异丙苯外,还有二异丙苯、三异丙苯等多烷基副产物生成。为了减少副反应可采用过量的苯,苯与丙烯的摩尔比为3左右;三氯化铝在反应液中的含量为3%-8%;在低的丙烯浓度下进行反应。为提高反应器的生产能力,减少尾气中苯的损失,可将反应压力提高到0.5-0.6MPa。反应所得的烷基化液经冷却、沉淀后分离出的固体(三氯化铝与多异丙苯络合物)循环使用。烷基化液则经水解、中和、精馏而得异丙苯。另一种气相法工艺过程,是将气态苯和丙烯通过载于氧化铝或硅酸铝上的磷酸催化床层,进行催化烷基化,反应压力1.5-40MPa,温度约250℃。目前工业上生产异丙苯以上述液相法为主。 2.其制备方法是将苯和丙烯在催化剂三氯化铝存在下一起进入烃化塔,苯中含有少量氯化氢作为助催化剂,反应温度95~100℃,反应产物中含异丙苯30%~35%,多异丙苯10%~15%。反应液冷却,沉降分离,分出三氯化铝在多异丙苯中的配合物,除去乙苯,所得粗异丙苯经蒸馏而得成品。

合成制备方法

1.由苯与丙烯进行烷基化反应而得。通常采用三氯化铝为催化剂、氯化氢为促进剂,反应在常压和95℃左右进行。除生成异丙苯外,还有二异丙苯、三异丙苯等多烷基副产物生成。为了减少副反应可采用过量的苯,苯与丙烯的摩尔比为3左右;三氯化铝在反应液中的含量为3%-8%;在低的丙烯浓度下进行反应。为提高反应器的生产能力,减少尾气中苯的损失,可将反应压力提高到0.5-0.6MPa。反应所得的烷基化液经冷却、沉淀后分离出的固体(三氯化铝与多异丙苯络合物)循环使用。烷基化液则经水解、中和、精馏而得异丙苯。另一种气相法工艺过程,是将气态苯和丙烯通过载于氧化铝或硅酸铝上的磷酸催化床层,进行催化烷基化,反应压力1.5-40MPa,温度约250℃。目前工业上生产异丙苯以上述液相法为主。

2.其制备方法是将苯和丙烯在催化剂三氯化铝存在下一起进入烃化塔,苯中含有少量氯化氢作为助催化剂,反应温度95~100℃,反应产物中含异丙苯30%~35%,多异丙苯10%~15%。反应液冷却,沉降分离,分出三氯化铝在多异丙苯中的配合物,除去乙苯,所得粗异丙苯经蒸馏而得成品。

用途简介

1.主要用于生产苯酚和丙酮、a-甲基苯乙烯,以及氢过氧化异丙基苯等,也可用作提高燃料油辛烷值的添加剂、合成香料和聚合引发剂的原料。 2.是生产除草剂异丙隆(N-4-异丙基苯基-N',N'-二甲基脲)的中间体,也是制造苯酚的重要中间体。 3.用于有机合成和用作溶剂。

用途

1.主要用于生产苯酚和丙酮、a-甲基苯乙烯,以及氢过氧化异丙基苯等,也可用作提高燃料油辛烷值的添加剂、合成香料和聚合引发剂的原料。

2.是生产除草剂异丙隆(N-4-异丙基苯基-N',N'-二甲基脲)的中间体,也是制造苯酚的重要中间体。

3.用于有机合成和用作溶剂。[28]

枯烯 物化性质

外观与性状:
无色液体
密度:
0.864 g/mL at 25 °C(lit.)
熔点:
−96 °C(lit.)
沸点:
152-154 °C(lit.)
闪点:
115 °F
折射率:
n20/D 1.491(lit.)
蒸汽密度:
4.1 (vs air)
存储条件/存储方法:
库房通风低温干燥,与氧化剂分开存放
稳定性相关:

1.用稀硝酸或铬酸氧化生成苯甲酸。在乙酸酐或乙酸存在下与发烟硝酸发生硝化反应,生成2,4-二硝基异丙苯。与浓硫酸作用时主要在对位发生磺化反应。在紫外线照射下,85℃通入氧气或在90~130℃、0.1~1MPa下,通入氧气氧化生成过氧化氢异丙苯。在硫酸或酸性离子交换树脂催化下,过氧化氢异丙苯分解为苯酚和丙酮。异丙苯在硅酸铝催化下,400~500℃时分解成苯与丙烯。

2.稳定性[24]  稳定

3.禁配物[25]  强氧化剂、酸类、卤素等

4.聚合危害[26] 不聚合

其它信息:

1.性状:无色液体,有特殊芳香气味。[1]

2.熔点(℃):-96.0[2]

3.沸点(℃):152.4[3]

4.相对密度(水=1):0.86[4]

5.相对蒸气密度(空气=1):4.1[5]

6.饱和蒸气压(kPa):2.48(50℃)[6]

7.燃烧热(kJ/mol):-4951.8[7]

8.临界温度(℃):362.7[8]

9.临界压力(MPa):3.21[9]

10.辛醇/水分配系数:3.66[10]

11.闪点(℃):31[11]

12.引燃温度(℃):424[12]

13.爆炸上限(%):6.5[13]

14.爆炸下限(%):0.9[14]

15.溶解性:不溶于水,溶于乙醇、乙醚、苯、四氯化碳、丙酮等多数有机溶剂。[15]

16.偏心因子:0.338

17.van der Waals面积(cm2·mol-1):1.014×1010

18.van der Waals体积(cm3·mol-1):79.960

19.气相标准燃烧热(焓)(kJ·mol-1):-5260.59

20.气相标准声称热(焓)( kJ·mol-1) :4.02

21.气相标准熵(J·mol-1·K-1) :386.11

22.气相标准生成自由能( kJ·mol-1):139.1

23.气相标准热熔(J·mol-1·K-1):159.69

24.液相标准燃烧热(焓)(kJ·mol-1):-5215.44

25.液相标准声称热(焓)( kJ·mol-1):-41.13

26.液相标准熵(J·mol-1·K-1) :277.57

27.液相标准生成自由能( kJ·mol-1):125.09

28.液相标准热熔(J·mol-1·K-1):215.40

枯烯 安全信息

包装等级:
III
风险类别:
3
海关代码:
2902700000
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R10;R37;R51/53;R65
安全说明:
S24-S37-S61-S62
RTECS号:
GR8575000
安全标志:
S24:避免接触皮肤。
S37:使用合适的防护手套。
S61:避免排放到环境中。参考专门的说明/安全数据表。
S62:如果不慎吞咽,不要催吐;立刻找医生诊治并出示产品容器或标签。
危险标志:
Xn:Harmful;N:Dangerousfortheenvironment;

枯烯 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GR8575000
CHEMICAL NAME :
Cumene
CAS REGISTRY NUMBER :
98-82-8
LAST UPDATED :
199712
DATA ITEMS CITED :
43
MOLECULAR FORMULA :
C9-H12
MOLECULAR WEIGHT :
120.21
WISWESSER LINE NOTATION :
1Y1&R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 4,119,1951
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,33,1986
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
AMIHAB AMA Archives of Industrial Health. (Chicago, IL) V.11-21, 1955-60. For publisher information, see AEHLAU. Volume(issue)/page/year: 14,387,1956
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,33,1986 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Human
DOSE/DURATION :
200 ppm
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - antipsychotic Behavioral - irritability
REFERENCE :
TGNCDL "Handbook of Organic Industrial Solvents," 2nd ed., Chicago, National Assoc. of Mutual Casualty Companies, 1961 Volume(issue)/page/year: 2,39,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1400 mg/kg
TOXIC EFFECTS :
Gastrointestinal - gastritis
REFERENCE :
AMIHAB AMA Archives of Industrial Health. (Chicago, IL) V.11-21, 1955-60. For publisher information, see AEHLAU. Volume(issue)/page/year: 14,387,1956
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8000 ppm/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 4,119,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
12750 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 36(9),18,1971
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 gm/m3/7H
TOXIC EFFECTS :
Liver - multiple effects Kidney, Ureter, Bladder - changes in both tubules and glomeruli Blood - changes in spleen
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 26,264,1944
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
12300 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 4,119,1951 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1200 ppm/6H/13W-I
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0522342 *** REVIEWS *** ACGIH TLV-TWA 246 mg/m3 (50 ppm) (skin) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 50 ppm (245 mg/m3) (skin) DTLWS* "Documentation of the Threshold Limit Values for Substances in Workroom Air," Supplements. For publisher information, see 85INA8. Volume(issue)/page/year: 3,14,1973 OSHA PEL (Gen Indu):8H TWA 50 ppm (245 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 50 ppm (245 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 50 ppm (245 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 50 ppm (245 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-AUSTRIA:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-BELGIUM:TWA 50 ppm (246 mg/m3);Skin JAN 1993 OEL-DENMARK:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-FINLAND:TWA 50 ppm (245 mg/m3);STEL 75 ppm (370 mg/m3);Skin JAN 1993 OEL-FRANCE:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-GERMANY:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-HUNGARY:TWA 80 mg/m3;STEL 100 mg/m3 JAN 1993 OEL-THE NETHERLANDS:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-THE PHILIPPINES:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-RUSSIA:STEL 50 mg/m3 JAN 1993 OEL-SWEDEN:TWA 25 ppm (120 mg/m3);STEL 35 ppm (170 mg/m3);Skin JAN 1993 OEL-SWITZERLAND:TWA 50 ppm (245 mg/m3);Skin JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (245 mg/m3);STEL 75 ppm;Skin JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO CUMENE-air:10H TWA 50 ppm (Sk) REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 20850 No. of Facilities: 24 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 669 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 20850 No. of Facilities: 1199 (estimated) No. of Industries: 15 No. of Occupations: 24 No. of Employees: 14268 (estimated) No. of Female Employees: 2760 (estimated)
毒理学数据:

1.急性毒性[16]

LD50:1400mg/kg(大鼠经口);12300μl(10578mg)/kg(兔经皮)

LC50:15300mg/m3(小鼠吸入,2h)

2.刺激性[17]

家兔经皮:100mg(24h),中度刺激。

家兔经眼:500mg(24h),轻度刺激。

3.亚急性与慢性毒性[18]  大鼠吸入2.5g/m3,每天8h,每周6d,共150d,见肺、肝、肾明显充血。

4.致突变性[19]  微生物致突变:鼠伤寒沙门菌属100μg/皿(3h)

生态数据:

1.生态毒性[20]  LC50:6.32mg/L(96h)(黑头呆鱼)

2.生物降解性[21]  MITI-I测试,初始浓度100ppm,污泥浓度30ppm,2周后降解26.1%~40%。

3.非生物降解性[22]  空气中,当羟基自由基浓度为5.00×105个/cm3时,降解半衰期为2.5d(理论)。

4.生物富集性[23]  BCF:35.5(金鱼,接触浓度1mg/L)

枯烯 MSDS

第一部分:化学品名称

枯烯 海关数据

中国海关编码:2902700000

概述:
2902700000 异丙基苯。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最低关税:2.0%。普通关税:30.0%
申报要素:
品名, 成分含量
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
M.进口商品检验N.出口商品检验
摘要/Summary:
2902700000 cumene。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tarrif:2.0%。general tariff:30.0%

枯烯 分子结构与计算化学数据

分子结构数据

1、摩尔折射率:40.43

2、摩尔体积(cm3/mol):139.5

3、等张比容(90.2K):322.3

4、表面张力(dyne/cm):28.4

5、介电常数:2.32

6、偶极距(10-24cm3):

7、极化率:16.03

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:0

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:9

8.表面电荷:0

9.复杂度:68.1

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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