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异硫氰酸苯酯

异硫氰酸苯酯用途

【用途一】
是常见的有机合成原料
【用途二】
用于制药工业和有机合成。
【用途三】
有机分析检定伯胺和腈类。肽顺序研究。用于制药工业和有机合成。

异硫氰酸苯酯名称

[ CAS 号 ]:
103-72-0

[ 中文名 ]:
硫代异氰酸苯酯

[ 英文名 ]:
Phenyl isothiocyanate

[中文别名 ]:

异硫氰酸苯酯

[英文别名 ]:

Thiocarbanil
isothiocyanic acid phenyl ester
UNII:0D58F84LSU
Benzene, isothiocyanato-
MFCD00004798
Edman Reagent
Isothiocyanatobenzene
Phenyl isothiocyanate
EINECS 203-138-1
benzenisothiocyanate

异硫氰酸苯酯物理化学性质

[ 密度 ]:
1.0±0.1 g/cm3

[ 沸点 ]:
221.0±9.0 °C at 760 mmHg

[ 熔点 ]:
−21 °C(lit.)

[ 分子式 ]:
C₇H₅NS

[ 分子量 ]:
135.186

[ 闪点 ]:
87.8±0.0 °C

[ 精确质量 ]:
135.014267

[ PSA ]:
44.45000

[ LogP ]:
3.24

[ 外观性状 ]:
无色至淡黄色液体带有一种渗透的气味

[ 蒸汽压 ]:
0.2±0.4 mmHg at 25°C

[ 折射率 ]:
1.571

[ 储存条件 ]:
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 ]:
Stable. Combustible. Incompatible with strong oxidizing agents, strong acids.

[ 水溶解性 ]:
可溶于：醇,乙醚

异硫氰酸苯酯MSDS

异硫氰酸苯酯毒性和生态

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX9275000

CHEMICAL NAME :: Isothiocyanic acid, phenyl ester

CAS REGISTRY NUMBER :: 103-72-0

BEILSTEIN REFERENCE NO. :: 0471392

LAST UPDATED :: 199710

DATA ITEMS CITED :: 11

MOLECULAR FORMULA :: C7-H5-N-S

MOLECULAR WEIGHT :: 135.19

WISWESSER LINE NOTATION :: SCNR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 150 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 :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 87 mg/kg

TOXIC EFFECTS :: Kidney, Ureter, Bladder - urine volume increased

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 100 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 :: 250 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 225 mg/kg

SEX/DURATION :: female 6-14 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 225 mg/kg

SEX/DURATION :: female 6-14 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

TYPE OF TEST :: Mutation test systems - not otherwise specified

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 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83829 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 166 (estimated)

异硫氰酸苯酯安全信息

[ 符号 ]:

GHS05, GHS06, GHS08

[ 信号词 ]:
Danger

[ 危害声明 ]:
H301-H314-H317-H334

[ 警示性声明 ]:
P261-P280-P301 + P310-P305 + P351 + P338-P310

[ 个人防护装备 ]:
Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ 危害码 (欧洲) ]:
T:Toxic;N:Dangerousfortheenvironment;

[ 风险声明 (欧洲) ]:
R23/24/25;R34;R42/43;R63

[ 安全声明 (欧洲) ]:
S9-S16-S29-S33-S60-S61-S62-S36-S26-S23-S45-S36/37/39

[ 危险品运输编码 ]:
UN 1993 3/PG 2

[ WGK德国 ]:
3

[ RTECS号 ]:
NX9275000

[ 包装等级 ]:
II

[ 危险类别 ]:
6.1

[ 海关编码 ]:
2930909090

异硫氰酸苯酯合成路线

异硫氰酸苯酯上下游产品

异硫氰酸苯酯上游产品

异硫氰酸苯酯下游产品

异硫氰酸苯酯制备

1.由二苯硫脲与盐酸反应而得。将二苯硫脲加入盐酸中加热溶解，蒸馏出生成的异硫氰酸苯酯，在馏出的油状物中，加入等体积水洗，分出水层，再用稀碱液洗涤。经大量水洗后，用无水氯化钙干燥，收集120-121℃（4.66kPa），即为成品。

2.由1,3-二苯基硫脲在浓硫酸作用下脱水后得到，也可以在硒催化下，三氯甲基碳酸酯与硫粉、N-苯基甲酰胺反应制备得到。

3.制法：

于装有搅拌器、蒸馏装置的反应瓶中，加入二苯基硫脲（2）1.15kg（5.0mol），25%的盐酸4L，搅拌下加热溶解。而后继续升温，不断蒸出生成的异硫氰酸苯酯。直至无油状物镏出。镏出液中加入等体积的水。分出水层，有机层用稀碱洗涤，再水洗，无水硫酸镁干燥，减压蒸馏，收集120～121℃/4.66kPa的馏分，得异硫氰酸苯酯（1）420g，收率62%。

4.制法：

于装有搅拌器、回流冷凝器、滴液漏斗的反应瓶中，加入浓氨水90mL，冰盐浴冷却下加入纯的二硫化碳54g（0.71mol），而后慢慢滴加苯胺（2）56g（0.71mol），约20min加完。加完后继续搅拌反应30min，并再放置30min。分出生成的盐。将盐转移到5L的反应瓶中，加入800mL水溶解。搅拌下加入由销售铅200g（0.605mol）溶于400mL水配成的溶液，生成硫化铅沉淀。水蒸气蒸馏，接受瓶中放入10mL（0.5mol/L）的稀硫酸。蒸出馏出液约2～3L。分出油层，无水氯化钙干燥，减压蒸馏，收集120～121℃/4.66kPa的馏分，得异硫氰酸苯酯（1）62g，收率76%。[32]

异硫氰酸苯酯海关

[ 海关编码 ]: 2930909090

[ 中文概述 ]:
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

[ 申报要素 ]: 品名, 成分含量, 用途

[ Summary ]:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

异硫氰酸苯酯文献

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A predictive ligand-based Bayesian model for human drug-induced liver injury.

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