5-chloro-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 85213
• 分子式: C7H5ClN4
• 平均质量: 180.5944
• 单一同位素质量: 180.02027386
• SMILES: n1(c2ccccc2)c(nnn1)Cl
• Canonical SMILES: Clc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
• InChIKey: DHELIGKVOGTMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-phenyl-5-chlorotetrazole
• 别名: 5-氯-1-苯基-1H-四唑; 5-chloro-1-phenyl-1H-tetrazole; 5-Chloro-1-phenyl-1H-tetrazole; 5-Chloro-1-phenyl-1H-1,2,3,4-tetraazole

登记号

• CAS号: 14210-25-4
• EC号: 238-065-4
• MDL号: MFCD00003128
• Beilstein号: 139070
• PubChem SID: 162072329; 24848582
• PubChem CID: 84262

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9246845
• LogD (pH = 7.4): 1.9246845
• Log P: 1.9246845
• 摩尔折射率: 48.0188 cm^3
• 极化性: 17.674412 Å^3
• 极化表面积: 43.6 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

• 熔点: 120-123 °C(lit.); 120-123°C; 122-124°C
• 分配系数: 1.272

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): II
• 危险公开号: 11-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H228-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 95+%; 97%; 98+%
• Empirical Formula (Hill Notation): C7H5ClN4

详细说明

Sigma Aldrich - 143375

包装
10 g in glass bottle

参考文献

• Reacts with phenols in the presence of base (K₂CO₃-acetone) to form the 5-aryloxy-1-phenyltetrazoles, hydrogenolysis of which over Pd provides a mild procedure for replacement of phenolic OH by H: J. Am. Chem. Soc., 88, 4271 (1966); Org. Synth. Coll., 6, 150 (1988). Improved results have been obtained by catalytic transfer hydrogenolysis in the presence of hydrazine as H-donor: Tetrahedon Lett., 21, 4747 (1980).