(chloromethyl)benzene

• ChemBase编号: 77921
• 分子式: C7H7Cl
• 平均质量: 126.58348
• 单一同位素质量: 126.0236279
• SMILES: ClCc1ccccc1
• 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: (chloromethyl)benzene
• IUPAC传统名: benzyl chloride
• 别名: α-氯甲苯; 苄氯; 苄基 氯; 6-(Chloromethyl)benzene; 1-Chloromethylbenzene; Benzyl Chloride; Chlorophenylmethane; NSC 8043; Phenylmethyl Chloride; Tolyl Chloride; ω-Chlorotoluene; (Chloromethyl)benzene; Benzyl chloride 99%; Benzyl chloride; α-Chlorotoluene; Benzyl chloride; alpha-Chlorotoluene; (Chloromethyl)benzene

登记号

• CAS号: 100-44-7
• EC号: 202-853-6
• MDL号: MFCD00000889
• Beilstein号: 471308
• 默克索引号: 141129
• PubChem SID: 162042762; 24851148
• PubChem CID: 7503
• CHEBI ID: 615597
• CHEMBL: 498878
• Chemspider ID: 13840690
• KEGG ID: C19167
• 美国药典/FDA物质标识码: 83H19HW7K6
• 维基百科标题: Benzyl_chloride

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 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: 13.9815035 Å^3
• 极化表面积: 0.0 Å^2

分子性质

理化性质

• 溶解度: Miscible with alcohol, ether. Insoluble in water
• 熔点: -39 °C; -39.2°C; -43 °C(lit.); -43°C
• 沸点: 177-181 °C(lit.); 177-181°C; 178-180°C; 179 °C
• 闪点: 140 °F; 60 °C; 73°C(163°F); 74°C
• 自燃点: 1085 °F
• 密度: 1.099; 1.1; 1.1 g/mL at 25 °C(lit.); 1.100 g/cm^3
• 折射率: 1.5380; n20/D 1.538(lit.); n20/D 1.539
• 蒸汽压: 10.3 mmHg ( 60 °C); 7 mmHg ( 55 °C)
• 蒸汽密度: 4.36 (vs air)

安全信息

• 保存注意事项: Toxic/Lachrymatory/Light Sensitive/Moisture Sensitive
• RTECS编号: XS8925000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1738; UN1738
• 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: 45-22-23-37/38-41-48/22; 45-46-22-23-37/38-41-48/22
• 安全公开号: 53-26-39-45; 53-45
• TSCA收录: 是
• 欧盟危险品索引: 602-037-00-3
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08
• GHS警示词: Danger
• 爆炸极限: 14 %
• GHS危险声明: H226-H302-H315-H318-H330-H335-H340-H350-H373; H302-H315-H318-H331-H335-H350-H373; H331-H302-H315-H335-H350-H373-H318-H227
• GHS警示性声明: P201-P260-P280-P284-P305 + P351 + P338-P310; P201-P261-P280-P305 + P351 + P338-P311; P210-P260-P305+P351+P338-P302+P352-P405-P501A
• 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 1738 6.1/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); ≥99.5% (GC); 95+%; 97%; 99%; 99%, stab.
• 级别: puriss.; purum; reagent grade; ReagentPlus®
• 其他组分: ≤1% propylene oxide as stabilizer; 0.25% propylene oxide as inhibitor
• 线性分子式: C6H5CH2Cl

详细说明

Apollo Scientific Ltd - OR16493

Stabilised

Sigma Aldrich - 185558

包装
1, 2, 4 kg in glass bottle
50, 250 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B233675

An intermediate in the preparation of phenylacetic acid (precursor to phamaceuticals). Also a precursor molecule to benzyl esters which are used as plasticizer, flavorants, and perfumes.

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)
• Benzyllithium and substituted analogues have proved difficult to generate in a pure state owing to competing Wurtz coupling. Conditions have been described for efficient generation of benzyllithiums from the chlorides using Li naphthalenide in a mixed diethyl ether - THF - petroleum ether solvent system at -95^o: J. Chem. Soc., Perkin 1, 185 (1995).
• Amidocarbonylation with acetamide and a CO/H₂ mixture under pressure, in the presence of Co₂(CO)₈ catalyst, provides a novel route to N-acetyl-DL-phenylalanine: J. Org. Chem., 61, 1842 (1996).