4-phenylbenzoyl chloride

• ChemBase编号: 88259
• 分子式: C13H9ClO
• 平均质量: 216.66296
• 单一同位素质量: 216.03419259
• SMILES: ClC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: JPVUWCPKMYXOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenylbenzoyl chloride
• IUPAC传统名: 4-phenylbenzoyl chloride
• 别名: 4-联苯基甲酰氯; 联苯-4-甲酰氯; Bisphenyl-4-carbony chloride; 4-Phenylbenzoyl chloride; 4-(Chlorocarbonyl)biphenyl; 4-(Chloroformyl)biphenyl; Biphenyl-4-carbonyl chloride 98%; 4-BIPHENYLCARBONYL CHLORIDE; Biphenyl-4-carbonyl chloride

登记号

• CAS号: 14002-51-8
• EC号: 237-804-8
• MDL号: MFCD00000692
• Beilstein号: 472842
• PubChem SID: 24849907; 162075242
• PubChem CID: 84151

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8113837
• LogD (pH = 7.4): 3.8113837
• Log P: 3.8113837
• 摩尔折射率: 62.3089 cm^3
• 极化性: 25.047152 Å^3
• 极化表面积: 17.07 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

• 熔点: 110-112 °C(lit.); 110-112°C; 110-115°C; 110-115°C
• 沸点: 160°C/2mm; 160°C/2mm

安全信息

• 保存条件: 0°C, Desiccate
• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759; 3261; UN3261
• 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
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:34
• 安全公开号: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 欧盟危险货物分类: C10
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H5C6H4COCl

详细说明

MP Biomedicals - 02150465

Crystalline
Forms crystalline compounds with prostaglandins.

Sigma Aldrich - 161144

包装
5, 10, 50 g in glass bottle

参考文献

• Corey, E.M. and Varma, R.K., J. Am. Chem. Soc. , 93 : 1491, (1971).
• Protection of the OH group of a non-crystalline prostaglandin intermediate, in the presence of pyridine, enabled isolation as the crystalline 4-phenylbenzoate ester: J. Am. Chem. Soc., 93, 1491 (1971). For protection of 3-azido-2,3-dideoxypentoses in a short AZT synthesis, see: Synthesis, 451 (1991). Again, the solid nature of these intermediates facilitates isolation.
• Protection of amines as their crystalline 4-phenylbenzamides has also been recommended. These amides can be cleaved with sodium amalgam: Tetrahedron Lett., 3853 (1976).