(isocyanatomethyl)benzene

• ChemBase编号: 35898
• 分子式: C8H7NO
• 平均质量: 133.14728
• 单一同位素质量: 133.05276385
• SMILES: C(=NCc1ccccc1)=O
• Canonical SMILES: O=C=NCc1ccccc1
• InChI: InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isocyanatomethyl)benzene
• IUPAC传统名: (isocyanatomethyl)benzene
• 别名: 异氰酸苄酯; (Isocyanatomethyl)benzene; Benzyl isocyanate 98%; (Isocyanatomethyl)benzene; Benzyl isocyanate

登记号

• CAS号: 3173-56-6
• EC号: 221-640-9
• MDL号: MFCD00009701
• Beilstein号: 636508
• PubChem SID: 24853269; 160999205
• PubChem CID: 76639

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6818535
• LogD (pH = 7.4): 1.6818535
• Log P: 1.6818535
• 摩尔折射率: 37.9508 cm^3
• 极化性: 14.496511 Å^3
• 极化表面积: 29.43 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

• 沸点: 101-104 °C/33 mmHg(lit.); 101-104°C/33mm; 53-54°C/0.8mm
• 闪点: 113 °F; 43°C(109°F); 45 °C; 45°C
• 密度: 1.070; 1.078; 1.078 g/mL at 25 °C(lit.)
• 折射率: 1.5250; 1.5261; n20/D 1.526(lit.)
• 疏水性(logP): 0.899

安全信息

• 保存注意事项: Moisture Sensitive; TOXIC, FLAMMABLE; Toxic/Flammable/Irritant/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3080; UN3080
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-23/25-36/37/38-42; 10-36/37/38-42/43
• 安全公开号: 23-26-36/37; 23-26-36/37-45
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H315-H317-H319-H334-H335; H301-H330-H315-H319-H335-H334-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-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
• RID/ADR: UN 3080 6.1/PG 2

产品相关信息

• 纯度: 95%; 98%; 99%
• 线性分子式: C6H5CH2NCO

详细说明

Sigma Aldrich - 227269

Application
用于多组分、立体定向性合成 1,3-噁嗪烷-2,4-二酮，该反应将用到 Al-salph 络合物 (674699)。1
包装
5, 25 g in glass bottle

参考文献

• Protected ammonia equivalent in the stereoselective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate: J. Org. Chem., 50, 3752 (1985):
  
• For general reactions of isocyanates, see Appendix 3.