1-(chloromethyl)(2H5)benzene

• ChemBase编号: 151012
• 分子式: C7H7Cl
• 平均质量: 126.58348
• 单一同位素质量: 126.0236279
• SMILES: c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccccc1
• InChI: InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: KCXMKQUNVWSEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(chloromethyl)(^2H₅)benzene
• IUPAC传统名: 1-(chloromethyl)(^2H₅)benzene
• 别名: α-氯甲苯-2,3,4,5,6-d5; 氯苄-2,3,4,5,6-d5; α-Chlorotoluene-2,3,4,5,6-d5; Benzyl-2,3,4,5,6-d5 chloride; 6-(Chloromethyl)benzene-1,2,3,4,5-d5; α-Chlorotoluene-d5; 1-Chloromethylbenzene-d5; Benzyl Chloride-d5; Chlorophenylmethane-d5; NSC 8043-d5; Phenylmethyl Chloride-d5; Tolyl Chloride-d5; ω-Chlorotoluene-d5; Benzyl-d5 Chloride

登记号

• CAS号: 68661-11-0
• MDL号: MFCD00084127
• PubChem SID: 24872129; 162245171
• PubChem CID: 16213301

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.560488
• LogD (pH = 7.4): 2.560488
• Log P: 2.560488
• 摩尔折射率: 35.9249 cm^3
• 极化性: 14.004012 Å^3
• 极化表面积: 0.0 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: -43 °C(lit.)
• 沸点: 177-181 °C(lit.)
• 闪点: 140 °F; 60 °C
• 密度: 1.144 g/mL at 25 °C
• 折射率: n20/D 1.538(lit.)
• 质量偏移: M+5

安全信息

• 联合国危险货物编号: 1738
• 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
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302-H315-H318-H330-H335-H350
• GHS警示性声明: P201-P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 1738 6.1/PG 2

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 131.52 by atom % calculation
• 线性分子式: C6D5CH2Cl

详细说明

Sigma Aldrich - 485764

包装
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B233677

A labelled isotope of Benzyl Chloride.

参考文献

• Qiu, Z.: J Nat. Gas Chem., 14, 40 (2005)
• Abdelhalim, M.M. at al.: Steroids, 72, 459 (2005)
• Elmegeed, Get al.: Eur. J. Med. Chem., 40, 1283 (2005)