2-(3-溴苯基)乙酸甲酯 (HCID 11746402)

名称与标识

首选名称: Methyl 2-(3-bromophenyl)acetate
IUPAC: methyl 2-(3-bromophenyl)acetate
中文名: 2-(3-溴苯基)乙酸甲酯
英文名: (3-BROMOPHENYL)ACETIC ACID METHYL ESTER
分子式: C9H9BrO2
分子量: 229.07

名称与别名

Methyl 2-(3-bromophenyl)acetate150529-73-0Methyl 3-bromophenylacetateDTXSID40471755RefChem:813380DTXCID50422571604-742-1(3-Bromophenyl)acetic acid methyl esterBenzeneacetic acid, 3-bromo-, methyl esterMFCD06858764Methyl m-bromophenylacetate3-Bromophenylacetic acid methyl ester

展开更多名称

间溴苯乙酸甲酯3-溴苯乙酸甲酯(3-溴苯基)乙酸甲酯2-(3-溴苯基)乙酸甲酯甲酯2-(3-溴苯基)乙酸2-(3-溴苯基)乙酸甲酯METHYL 3-BROMOPHENYLACETATE2-(3-溴苯基)乙酸甲酯 Methyl 3-bromophenylacetateMethyl3-bromophenylacetate98%Methyl 3-bromophenylacetate 98%methyl 2-(3-bromophenyl)acetateeMethyl 2-(3-bromophenyl)acetate, 97%3-Bromophenylacetic acid methyl ester, Methyl 2-(3-bromophenyl)ethanoate

Methyl (3-bromophenyl)acetatemethyl 3-bromobenzeneacetateSCHEMBL1360543-bromophenyl acetic acid methyl esterCS-W019829PS-4897SY004524EN300-130965

数据库标识

CAS: 150529-73-0
PubChem CID: 11746402
DTXSID: DTXSID40471755
UNII: M52JSD72XN
EC Number: 604-742-1
Nikkaji: J472.804A

性质

结构计算性质

XLogP: 2.7
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 3
重原子: 12
形式电荷: 0
复杂度: 159

物理化学性质

沸点: 268.6 · 268.6±15.0 °C(Predicted)
密度: 1.445 · 1.445±0.06 g/cm3(Predicted)
折射率: 1.544 to · 1.5440 to 1.5480
储存条件: Sealed in dry,Room Temperature
形态: clear liquid
颜色: Colorless to Almost colorless

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

安全数据

hazard_note: Harmful/Irritant/Keep Cold
海关编码: 2916399090
危险品标志: Xi

化学与工业

制备方法 · 1 条

生产方法以甲醇和3-溴苯乙酸为原料合成(3-溴苯基)乙酸甲酯的一般步骤：将乙酰氯（0.08 mL，1.2 mmol，0.5当量）和3-溴苯乙酸（0.5 g，2.3 mmol，1.0当量）加入甲醇（10 mL）中，将反应混合物回流2小时。反应完成后，通过TLC监测确认起始原料消耗完毕。将反应混合物浓缩，用二氯甲烷（DCM）萃取。合并有机相，用饱和食盐水洗涤，无水硫酸钠干燥，过滤后减压浓缩，得到(3-溴苯基)乙酸甲酯，为无色油状物（0.525 g，收率98.7%）。产物经LC-MS（ES）分析，m/z = 229.0, 231.0 [M + H]+。1H NMR（400 MHz, DMSO-d6）δ 3.61（s, 3H）, 3.70（s, 2H）, 7.26-7.30（m, 2H）, 7.43-7.46（m, 1H）, 7.48（s, 1H）。参考文献：[1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 13, p. 2843 - 2866[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 3, p. 392 - 395[3] Patent: EP1479681, 2004, A1. Location in patent: Page 111; 112[4] Patent: US2007/3539, 2007, A1. Location in patent: Page/Page column 96[5] Journal of Medicinal Chemistry, 1995, vol. 38, # 26, p. 4976 - 4984