2-(ブロモメチル)安息香酸

2-(Bromomethyl)benzoic acid

HCID 346003CAS 7115-89-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccccc1CBr
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
分子式: C8H7BrO2
平均分子量: 215.04 g/mol
単同位体質量: 213.96294

名称と識別子

優先名称: 2-(Bromomethyl)benzoic acid
IUPAC: 2-(bromomethyl)benzoic acid
現地名: 2-(ブロモメチル)安息香酸
英語名: 2-(Bromomethyl)benzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

2-(bromomethyl)benzoic acidDTXSID30991457RefChem:460042DTXCID301418540630-158-17115-89-12-Bromomethyl-1-benzoic acid2-Bromomethylbenzoic acid786593-22-42-Bromomethyl-benzoic acidMFCD00090420a-bromo-o-toluic acid

名称をさらに表示

2-(ブロモメチル)安息香酸RARECHEM AL BO 0035ART-CHEM-BB B0195662-(Bromomethyl)benzoImatinib Impurity 672-(Bromomethyl)benzoic 2-(Bromomethyl)benzoic acidBenzoic acid, 2-(bromomethyl)-

o-bromomethylbenzoic acidNSC4039952-(bromomethyl)benzoicacidSCHEMBL445508DTXSID30991Alogliptin Related Compound 47SCHEMBL305651032-(Bromomethyl)benzoic acid, 97%

データベース識別子

CAS: 7115-89-1
PubChem CID: 346003
DTXSID: DTXSID30991457
EC Number: 630-158-1
Nikkaji: J671.725J

物性

構造計算による物性

XLogP: 2.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 148 · 148-151°C
沸点: 317.1 · 317.1±17.0 °C(Predicted)
比重(密度): 1.635 · 1.635±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 3.66 · 3.66±0.36(Predicted)
色: White
水溶解度: 水に不溶。
InChI: InChI=1S/C8H7BrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1CBr
CAS データベース: 7115 · 7115-89-1

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

ridadr: UN3261
hs_code: 29163990
risk_code: 34
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II

化学と産業

応用分野

使用2-(Bromomethyl)benzoic acid contains bi functional groups such as benzylic bromide and carboxylic acid are involved in nucleophilic reactions and esterification reactions respectively.