3-溴-4-甲基苯甲酸甲酯 (HCID 7015747)

名称与标识

首选名称: Methyl 3-bromo-4-methylbenzoate
IUPAC: methyl 3-bromo-4-methylbenzoate
中文名: 3-溴-4-甲基苯甲酸甲酯
英文名: Methyl 3-bromo-4-methylbenzoate
分子式: C9H9BrO2
分子量: 229.07

名称与别名

methyl 3-bromo-4-methylbenzoate104901-43-1DTXSID70426758RefChem:157452DTXCID50377592600-619-13-Bromo-4-methylbenzoic Acid Methyl EsterMethyl 3-Bromo-p-toluateMFCD00144769methyl 3-bromo-4-methyl-benzoateSCHEMBL5025203-bromo-4-methyl-benzoic acid methyl ester

展开更多名称

4-甲基-3-溴苯甲酸甲脂4-甲基-3-溴苯甲酸甲酯3-溴-4-甲基苯甲酸甲酯甲基 3-溴-4-甲基苯甲酸酯甲基3-溴-4-甲基苯甲酸甲酯3-溴-4-甲基苯甲酸甲酯 100G4-甲基-3-溴苯甲酸甲酯,3-溴-4-甲基苯甲酸甲酯Methyl 3-bromo-4-metMETHYL 4-BROMO-M-TOLUATE3-BROMO-4-METHYL METHYL BENZOATEMethyl3-Bromo-4-methylbenzoate>3-BroMo-p-toluic acid Methyl ester4-BROMO-M-TOLUIC ACID METHYL ESTERMethyl 3-bromo-4-methylbenzoate ,98%4-BROMO-3-METHYLBENZOIC ACID METHYL ESTER

methyl-3-bromo-4-methylbenzoate3-Bromo-p-toluic Acid Methyl EsterAKOS015852366DS-14397Z1269194715Methyl3-bromo-4-methylbenzoateBenzoic acid, 3-bromo-4-methyl-, methyl esterMethyl 3-bromo4-methylbenzoate

数据库标识

CAS: 104901-43-1
PubChem CID: 7015747
DTXSID: DTXSID70426758
EC Number: 600-619-1
Nikkaji: J2.678.050K

性质

结构计算性质

XLogP: 2.8
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 2
重原子: 12
形式电荷: 0
复杂度: 170

物理化学性质

熔点: 38 · 38-44 °C(lit.)
沸点: 130 °C/0.1mmHg · 130°C/0.1mmHg(lit.)
密度: 1.433 · 1.433±0.06 g/cm3(Predicted)
折射率: 1.557 to · 1.5570 to 1.5610
闪点: 230 °F · >230 °F
储存条件: Inert atmosphere,Room Temperature
溶解度: Soluble in dimethyl sulfoxide.
形态: clear liquid
颜色: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: MASRAGFWFYHMFI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(Br)=C1
CAS 数据库: 104901 · 104901-43-1(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

wgk: 3
安全说明: 26-36
海关编码: 2916399090
危险品标志: Xi
危险类别码: 36/37/38

化学与工业

制备方法 · 1 条

生产方法以甲醇和3-溴-4-甲基苯甲酸为原料合成3-溴-4-甲基苯甲酸甲酯的一般步骤如下：将3-溴-4-甲基苯甲酸（2.0g，9.30mmol）悬浮于甲醇（20ml）中，加入硫酸（0.04ml）作为催化剂。将反应混合物在60℃下搅拌反应42小时。反应完成后，浓缩反应混合物，将残余物溶解于乙酸乙酯中。有机相用饱和碳酸氢钠水溶液洗涤，无水硫酸镁干燥，过滤后浓缩，得到标题化合物3-溴-4-甲基苯甲酸甲酯，为橙色油状物（2.25g，定量收率），无需进一步纯化即可用于后续实验。参考文献：[1] Patent: US2013/237537, 2013, A1. Location in patent: Paragraph 0330-0331[2] Patent: WO2013/119946, 2013, A1. Location in patent: Paragraph 0198; 0345[3] Patent: WO2011/107608, 2011, A1. Location in patent: Page/Page column 69[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 23, p. 6442 - 6446[5] Patent: WO2006/4903, 2006, A2. Location in patent: Page/Page column 125