benzoyl isothiocyanate

• ChemBase编号: 9741
• 分子式: C8H5NOS
• 平均质量: 163.1964
• 单一同位素质量: 163.00918479
• SMILES: N(=C=S)C(=O)c1ccccc1
• Canonical SMILES: S=C=NC(=O)c1ccccc1
• InChI: InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzoyl isothiocyanate
• IUPAC传统名: benzoyl isothiocyanate
• 别名: 苯甲酰异硫氰酸酯; 苯甲酰基异硫氰酸酯; Benzoyl isothiocyanate; Benzoyl isothiocyanate

登记号

• CAS号: 532-55-8
• EC号: 208-540-0
• MDL号: MFCD00004815
• Beilstein号: 606716
• 默克索引号: 141114
• PubChem SID: 160973048; 24847940; 24855828
• PubChem CID: 68284

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2366533
• LogD (pH = 7.4): 2.2366533
• Log P: 2.2366533
• 摩尔折射率: 46.4688 cm^3
• 极化性: 17.937067 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 128-131 °C/15 mmHg(lit.); 128-131°C/15mm; 128-131°C/15mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.214; 1.214 g/mL at 25 °C(lit.)
• 折射率: 1.6354; 1.6375; n20/D 1.6354(lit.); n20/D 1.637

安全信息

• 保存注意事项: IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T); X
• 联合国危险货物编号: 2810; UN2922
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-32-34-42; 25-32-36-43
• 安全公开号: 23-26-36/37/39-45; 26-36/37-45
• TSCA收录: true; 否
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H318; H331-H302-H312-H334-H314-H318
• GHS警示性声明: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• 欧盟补充危害声明: Contact with acids liberates very toxic gas.
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (GC); 95+%; 98%
• 级别: purum
• 线性分子式: C6H5CONCS

详细说明

Sigma Aldrich - 261653

包装
5, 25 g in glass bottle

参考文献

• Reactive isothiocyanate. Reaction with active methylene compounds such as ethyl cyanoacetate, malononitrile or acetylacetone gives N-benzoylthioamides which are useful intermediates in heterocyclic synthesis: Synthesis, 228 (1987). See also Ethyl 4-nitrophenylglyoxylate, L07579.