2-(Bromomethyl)benzoic acid

HCID 346003CAS 7115-89-1

기본 정보

표준 SMILES: O=C(O)c1ccccc1CBr
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294

이름 및 식별자

우선 이름: 2-(Bromomethyl)benzoic acid
IUPAC: 2-(bromomethyl)benzoic acid
영어명: 2-(Bromomethyl)benzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

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

이름 더 보기

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%

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 148 · 148-151°C
끓는 점: 317.1 · 317.1±17.0 °C(Predicted)
밀도: 1.635 · 1.635±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 3.66 · 3.66±0.36(Predicted)
색상: 하얀색
수용성: 물에 불용성.
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

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

ridadr: UN3261
HS 번호: 29163990
risk_code: 34
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8

화학 및 산업

응용 분야

용도2-(Bromomethyl)benzoic acid contains bi functional groups such as benzylic bromide and carboxylic acid are involved in nucleophilic reactions and esterification reactions respectively.