2-chloroethanecarbonyl isocyanate

• ChemBase编号: 90187
• 分子式: C3H2ClNO2
• 平均质量: 119.50648
• 单一同位素质量: 118.97740599
• SMILES: N(=C=O)C(=O)CCl
• Canonical SMILES: ClCC(=O)N=C=O
• InChI: InChI=1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2
• InChIKey: MOVMEFHWBOWMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloroethanecarbonyl isocyanate
• IUPAC传统名: chloroacetyl isocyanate
• 别名: 氯乙酰异氰酸酯; Chloroacetyl isocyanate; Chloroacetyl isocyanate

登记号

• CAS号: 4461-30-7
• EC号: 224-715-4
• MDL号: MFCD00002034
• Beilstein号: 1904273
• 默克索引号: 142117
• PubChem SID: 162077027; 24855702
• PubChem CID: 78209

理论计算性质

• Acid pKa: 15.2347765
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1924468
• LogD (pH = 7.4): -0.19244681
• Log P: -0.1924468
• 摩尔折射率: 22.5606 cm^3
• 极化性: 8.923167 Å^3
• 极化表面积: 46.5 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: 46-48°C/35mm; 50-55 °C/20 mmHg(lit.); 50-55°C/20 mmHg°C
• 闪点: 143.6 °F; 61°C(141°F); 62 °C
• 密度: 1.403; 1.403 g/mL at 25 °C(lit.)
• 折射率: 1.4630; n20/D 1.463(lit.)

安全信息

• 保存注意事项: Moisture Sensitive; Toxic/Corrosive/Store under Nitrogen
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2922; 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): 2; II
• 危险公开号: 14-23-34-42; 14-25-34-42
• 安全公开号: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H314-H334; H330-H334-H314-H318-H227
• GHS警示性声明: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2
• 欧盟补充危害声明: Reacts violently with water.
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%; tech. 90%
• 线性分子式: ClCH2CONCO

详细说明

Sigma Aldrich - 259322

包装
1, 5 g in glass bottle

参考文献

• Acyl isocyanates react with Grignard reagents to give N-(chloroacetyl)amides which are readily cleaved by methanolic base or zinc in methanol to give high yields of primary carboxamides: Tetrahedron Lett., 981 (1975). Reaction with amines gives N-substituted-N'-(chloroacetyl)ureas which can also be cleaved regioselectively to N-monosubstituted ureas: Chem. Pharm. Bull., 40, 575 (1992). See also Appendix 3.