(isothiocyanatomethyl)benzene

• ChemBase编号: 9404
• 分子式: C8H7NS
• 平均质量: 149.21288
• 单一同位素质量: 149.02992023
• SMILES: c1cccc(c1)CN=C=S
• Canonical SMILES: S=C=NCc1ccccc1
• InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isothiocyanatomethyl)benzene
• IUPAC传统名: benzyl isothiocyanate
• 别名: 苄基异硫氰酸酯; 异硫代氰氧基甲基苯; 苄芥子油; 异硫氰酸苯甲酯; Benzyl isothiocyanate; Benzylisothiocyanate; (isothiocyanatomethyl)benzene; Isothiocyanic Acid Benzyl Ester; (Isothiocyanatomethyl)benzene; 1-(Isothiocyanatomethyl)benzene; AB 2; NSC 118976; Phenylmethyl Isothiocyanate; Tromacaps; Tromalyt; Urogran; Benzyl mustard oil; Isothiocyanotaomethylbenzene; Benzyl isothiocyanate

登记号

• CAS号: 622-78-6
• EC号: 210-753-9
• MDL号: MFCD00004819
• Beilstein号: 386135
• PubChem SID: 160972711; 24902055; 24855213; 24848196
• PubChem CID: 2346
• FEMA编号: 4428
• Flavis Number: 12.102

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7941232
• LogD (pH = 7.4): 2.7941232
• Log P: 2.7941232
• 摩尔折射率: 45.9417 cm^3
• 极化性: 17.929237 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: yellow
• 熔点: 41°C
• 沸点: 120-122°C/15mm; 242-243 °C(lit.); 242-243°C; 242-243°C
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 1.125; 1.125 g/ml; 1.125 g/mL at 25 °C(lit.)
• 折射率: 1.6018; 1.6030; n20/D 1.601(lit.); n20/D 1.603
• 感官: cabbage

安全信息

• 保存注意事项: Corrosive/Harmful/Store under Nitrogen; Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
• RTECS编号: NX8250000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN2922
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-34-40-42/43; 20/21/22-36/37/38-42/43; R:22
• 安全公开号: 23-26-36/37/39-45; 26-36/37/39; S:36/37/39
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H317-H334-H351-H314-H318
• GHS警示性声明: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 98%
• 级别: purum
• 堆密度: 1.125 g/mL
• 线性分子式: C6H5CH2NCS

详细说明

MP Biomedicals - 05202313

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W442800

Other Notes
天然存在：豆瓣菜、旱金莲、番木瓜和莴苣1
包装
1 sample in glass bottle
25, 100 g in glass bottle
Application
可能的用途：卷心菜、萝卜、豆瓣菜、热带番木瓜的调味，使之具有芥末、辣根的味道。1
Biochem/physiol Actions
1.0% 时的气味：像卷心菜和萝卜味，颜色为绿色，带发霉的含硫磺土质色，令人想起芥菜。 0.5ppm 时的味道：像绿色卷心菜、朝鲜泡菜、萝卜和日本芥末，有绿色叶菜味，对三叉神经有强烈刺激作用，让人产生舌头麻木和焦躁感。1

Sigma Aldrich - 252492

包装
5, 25 g in glass bottle

Toronto Research Chemicals - B281500

A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits th

参考文献

• Kubinyi, H., et al.: J. Cancer Res. Clin. Oncol., 116, 529 (1990)
• Sheridan, R., et al.: J. Med. Chem., 50, 3173 (1990)
• Sahu, R.P., et al.: Carcinogenesis, 30, 1744 (1990)
• Used in a synthesis of 2-phenylpyrimidine-4-thiones from Benzoylacetonitrile, A14473: Synthesis, 775 (1989).