CAS 100-44-7|(chloromethyl)benzene|Benzyl chloride|α-Chlorotoluene|benzyl chloride|苄氯|Benzyl chloride|α-氯甲苯|(Chloromethyl)benzene|Phenylmethyl Chloride|Chlorophenylmethane|Benzyl Chloride|Tol...

基本信息

化学结构

分子式

C₇H₇Cl

分子量

126.58348

精确质量

126.0236279

电荷

InChI

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

KCXMKQUNVWSEMD-UHFFFAOYSA-N

Canonic Smiles

ClCc1ccccc1

Isomeric Smiles

ClCc1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.560488

LogD (pH = 7.4)

2.560488

Log P

2.560488

摩尔折射率

35.9249

极化性

13.9815035

极化表面积

0.0

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

Benzyl chlorideα-Chlorotoluene苄氯Benzyl chlorideα-氯甲苯(Chloromethyl)benzeneTolyl ChlorideBenzyl ChlorideChlorophenylmethanePhenylmethyl ChlorideNSC 8043ω-Chlorotoluene6-(Chloromethyl)benzene1-Chloromethylbenzene(Chloromethyl)benzene苄基氯alpha-ChlorotolueneBenzyl chloride 99%

IUPAC标准名

(chloromethyl)benzene

IUPAC传统名

benzyl chloride

名称和标识

数据登录号

EC号

美国药典/FDA物质标识码

PubChem CID

CAS号

CHEMBL

KEGG ID

维基百科标题

CHEBI ID

Chemspider ID

Beilstein号

PubChem SID

MDL号

默克索引号

数据登录号

化合物性质

分子相关蛋白质

暂无数据

点击上传数据

分子图谱

暂无数据

点击上传数据

描述信息

Apollo Scientific

OR16493

Stabilised

Wikipedia

Benzyl_chloride

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

TRC

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.

描述信息

参考文献

PubChem文献

数据源提供

• Abdelhalim, M.M. at al.: Steroids, 72, 459 (2005)

• Qiu, Z.: J Nat. Gas Chem., 14, 40 (2005)

• Elmegeed, Get al.: Eur. J. Med. Chem., 40, 1283 (2005)

• 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).

• 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).

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

IUPAC标准名

(chloromethyl)benzene

IUPAC传统名

benzyl chloride

数据登录号

EC号

美国药典/FDA物质标识码

PubChem CID

CAS号

CHEMBL

KEGG ID

维基百科标题

CHEBI ID

Chemspider ID

Beilstein号

PubChem SID

MDL号

默克索引号

描述信息

OR16493

Stabilised

Wikipedia

Benzyl_chloride

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

TRC

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

PubChem文献

数据源提供

• Abdelhalim, M.M. at al.: Steroids, 72, 459 (2005)

• Qiu, Z.: J Nat. Gas Chem., 14, 40 (2005)

• Elmegeed, Get al.: Eur. J. Med. Chem., 40, 1283 (2005)

生物活性

PubChem BioAssay

化合物性质

化合物信息

ID:77921