异硫氰酸烯丙酯

外观与性状：

无色或淡琥珀色油性液体

密度：

1.0175

熔点：

-80 °C

沸点：

151 °C

闪点：

115 °F

水溶解性：

2 g/L (20 ºC)

折射率：

n20/D 1.529(lit.)

存储条件/存储方法：

库房通风低温干燥,与氧化剂、酸类、食品添加剂分开存放

稳定性相关：

1.无色至淡黄色透明油状液体，贮藏期间颜色逐渐转深。有强烈的芥子似刺激性臭味和辣味。无旋光性。混溶于乙醇、乙醚和二硫化碳。有防霉杀菌作用。

2.稳定性^[16]  稳定

3.禁配物^[17]  水、醇类、强碱、胺类、酸类、强氧化剂

4.避免接触的条件^[18]  潮湿空气

5.聚合危害^[19]  聚合

6.分解产物^[20]  氰化氢、硫化物

其它信息：

1.性状：无色或淡黄色油状液体，有刺激性气味。^[1]

2.熔点（℃）：-80^[2]

3.沸点（℃）：150.7^[3]

4.相对密度（水=1）：1.01^[4]

5.相对蒸气密度（空气=1）：3.41^[5]

6.饱和蒸气压（kPa）：1.33（38.3℃）^[6]

7.辛醇/水分配系数：2.11^[7]

8.闪点（℃）：46（CC）^[8]

9.溶解性：微溶于水，混溶于乙醇、乙醚、二硫化碳等多数有机溶剂。^[9]

10.折射率（n20/D)：1.527-1.531

包装等级：

II

风险类别：

6.1

海关代码：

29309070

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R10;R23/24/25;R36/37/38;R43;R50/53

安全说明：

S26-S36/37-S45-S60-S61-S36/37/39-S28B-S24-S16-S23

RTECS号：

NX8225000

安全标志：

S16:远离火源。
S23:不要吸入蒸汽。
S24:避免接触皮肤。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
:
:

危险标志：

T:Toxic

CHEMICAL IDENTIFICATION

RTECS NUMBER :

NX8225000

CHEMICAL NAME :

Isothiocyanic acid, allyl ester

CAS REGISTRY NUMBER :

57-06-7

BEILSTEIN REFERENCE NO. :

0773748

LAST UPDATED :

199706

DATA ITEMS CITED :

36

MOLECULAR FORMULA :

C4-H5-N-S

MOLECULAR WEIGHT :

99.16

WISWESSER LINE NOTATION :

SCN2U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

112 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes Gastrointestinal - other changes

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

80 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

92 mg/kg

TOXIC EFFECTS :

Behavioral - coma Skin and Appendages - dermatitis, other (after systemic exposure)

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

308 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

4 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

80 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

88 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

12 mg/kg

TOXIC EFFECTS :

Behavioral - muscle contraction or spasticity Lungs, Thorax, or Respiration - other changes Nutritional and Gross Metabolic - body temperature decrease

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5600 mg/kg/14D-C

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Skin and Appendages - hair Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

300 mg/kg/3D-I

TOXIC EFFECTS :

Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - hepatic microsomal mixed oxidase (dealkylation, hydroxylation, etc.)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

700 mg/kg/14D-C

TOXIC EFFECTS :

Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

12875 mg/kg/2Y-I

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

12 gm/kg/12W-I

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - increased incidence of tumors in susceptible strains Tumorigenic - facilitates action of known carcinogen

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

100 mg/kg

SEX/DURATION :

female 8-9 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

200 mg/kg

SEX/DURATION :

female 8-9 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

TYPE OF TEST :

Sex chromosome loss and nondisjunction

MUTATION DATA

TEST SYSTEM :

Mammal - species unspecified

DOSE/DURATION :

800 ug/L

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 300,111,1993 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 36,55,1985 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 36,55,1985 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 26,225,1974 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:TWA 0.3 mg/m3;STEL 0.6 mg/m3 JAN 1993

毒理学数据：

1.急性毒性^[10]  LD50：112mg/kg（大鼠经口）；88mg/kg（兔经皮）

2.刺激性^[11]  家兔经皮；2mg，引起刺激。

3.致突变性^[12]  微生物致突变：鼠伤寒沙门菌100μg/皿。哺乳动物体细胞突变：小鼠淋巴细胞400μg/L。细胞遗传学分析：仓鼠卵巢5mg/L。姐妹染色单体交换：仓鼠卵巢160μg/L。DNA损伤：人腹水肿瘤50μmol/L（24h）

4.致癌性^[13]  IARC致癌性评论：G3，对人及动物致癌性证据不足。

5.其他^[14]  大鼠皮下最低中毒剂量（TDLo）：100mg/kg（孕8~9d），致胚胎毒性（胚胎发育迟缓）

生态数据：

1.生态毒性^[15]  LC50：0.0856mg/L（96h）（黑头呆鱼，动态）

2.生物降解性  暂无资料

3.非生物降解性  暂无资料

分子结构数据

1、摩尔折射率：31.17

2、摩尔体积（cm³/mol）：108.8

3、等张比容（90.2K）：249.8

4、表面张力（dyne/cm）：27.7

5、极化率（10^-24cm³）：12.35

计算化学数据

1、计疏水参数计算参考值（XlogP）：2.4

2、氢键供体数量：0

3、氢键受体数量：1

4、可旋转化学键数量：2

5、互变异构体数量：

6、拓扑分子极性表面积（TPSA）：12.4

7、重原子数量：6

8、表面电荷：0

9、复杂度：81.5

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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  异硫氰酸丙烯酯红外图谱(IR1)
• 
  异硫氰酸丙烯酯质谱(MS)
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  异硫氰酸丙烯酯核磁图(¹³CNMR)
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  异硫氰酸丙烯酯核磁图(¹HNMR)