isocyanatobenzene

• ChemBase编号: 76528
• 分子式: C7H5NO
• 平均质量: 119.1207
• 单一同位素质量: 119.03711379
• SMILES: N(=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1ccccc1
• InChI: InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
• InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: isocyanatobenzene
• IUPAC传统名: phenyl isocyanate
• 别名: 异氰酸苯酯; isocyanatobenzene; Isocyanatobenzene; Phenyl isocyanate; Phenyl isocyanate; Phenylisocyanate

登记号

• CAS号: 103-71-9
• EC号: 203-137-6
• MDL号: MFCD00001994
• Beilstein号: 471391
• 默克索引号: 147296
• PubChem SID: 24887345; 162041432; 24850685; 24887343
• PubChem CID: 7672
• CHEBI ID: 53806
• Chemspider ID: 7389
• 维基百科标题: Phenylisocyanate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8828014
• LogD (pH = 7.4): 1.8828014
• Log P: 1.8828014
• 摩尔折射率: 35.13 cm^3
• 极化性: 12.632254 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

• 溶解度: Reacts with water
• 外观: Colourless liquid
• 熔点: -30 °C(lit.); -30°C; -33°C
• 沸点: 158°C; 162-163 °C(lit.); 162-164°C; 62-64°C/11mm
• 闪点: 123.8 °F; 51 °C; 51°C; 51°C(123°F)
• 密度: 1.09; 1.094; 1.096; 1.096 g/mL at 25 °C(lit.); 1.1 g/ml
• 折射率: 1.535; 1.5360; n20/D 1.535(lit.); n20/D 1.536
• 蒸汽压: 1.4 mmHg ( 20 °C)

安全信息

• 保存注意事项: Moisture Sensitive; Very Toxic/Corrosive/Store under Argon/Moisture Sensitive/Keep Cold
• RTECS编号: DA3675000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2487; UN2487
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 10-22-26-34-42/43; 10-22-26-34-42-52; R:22-36-42/43
• 安全公开号: 16-26-28-36/37/39-45; 23-26-28-36/37/39-45; S:23-24-36/37/39-45-51
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302-H314-H317-H330-H334; H301-H330-H317-H334-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-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 2487 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); ≥99.0% (GC); 98+%
• 级别: puriss. p.a.; technical
• 品质说明: for the detection of alcohols and amines
• 线性分子式: C6H5NCO

详细说明

MP Biomedicals - 05217403

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 185353

包装
100, 500 g in Sure/Seal™
5 g in glass bottle

Sigma Aldrich - 78750

Other Notes
用于测定醇和胺的试剂1

参考文献

• For general reactions of isocyanates, see Appendix 3.
• Can be used, in the presence of pyridine, to protect alcohols as N-phenylcarbamates: J. Am. Chem. Soc., 94, 3578 (1972), e.g. selective protection of primary OH groups in pyranosides; cleavage by reduction with LiAlH₄: Tetrahedron Lett., 28, 4165 (1987). The group can also be cleaved by refluxing with NaOMe: Acta Chem. Scand., 15, 87, 96 (1961). Amines may also be protected as N-phenylcarbamates: Tetrahedron Lett., 1935 (1977).
• Forms ureas by reaction with amines; e.g. Tris(2-aminoethyl)amine, B21789, gives a molecule containing three urea groups which was used in studies of spacers for phosphate receptors: Chem. Lett., 759 (1995). Reaction with 4-aminobenzimidazole derivatives has been used in the synthesis of 1-phenylxanthine derivatives: Synthesis, 855 (1995).
• In the presence of triethylamine, dehydrates nitroalkanes to nitrile oxides, which can undergo 1,3-dipolar cycloadditions: J. Am. Chem. Soc., 82, 5339 (1960); Synthesis, 757 (1980). Similarly, aldoximes are converted to nitriles: J. Org. Chem., 26, 782 (1961).
• Conversion to diphenylcarbodiimide can be catalyzed by 3-Methyl-1-phenyl-2-phospholene 1-oxide, A11792: Org. Synth. Coll., 5, 501 (1973).