4-브로모메틸벤조산

4-(Bromomethyl)benzoic acid

HCID 22599CAS 6232-88-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(CBr)cc1
InChIKey: CQQSQBRPAJSTFB-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

개요

structure in first source

이름 및 식별자

우선 이름: 4-(Bromomethyl)benzoic acid
IUPAC: 4-(bromomethyl)benzoic acid
현지명: 4-브로모메틸벤조산
영어명: 4-Bromomethylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

4-(BROMOMETHYL)BENZOIC ACID6232-88-8Benzoic acid, 4-(bromomethyl)-DTXSID7064154RefChem:97375DTXCID3043316228-343-34-Bromomethylbenzoic acidalpha-Bromo-p-toluic acidp-(Bromomethyl)benzoic acidMFCD00002567A-BROMO-P-TOLUIC ACID

이름 더 보기

4-브로모메틸벤조산4-Bromomethylbenzoicα-bromo-p-toluic acidAKOS BBS-00006715Eprosartan USP RC DRARECHEM AL BO 0068

ALPHA-BROMO-P-TOLUYLIC ACID.alpha.-Bromo-p-toluic acid4-(bromomethyl) benzoic acidp-Toluic acid, .alpha.-bromo-Imatinib Impurity 264-Bromomethylbenzoicacidp-Toluic acid, alpha-bromo-EINECS 228-343-3

데이터베이스 식별자

CAS: 6232-88-8
PubChem CID: 22599
DTXSID: DTXSID7064154
ChEMBL: CHEMBL101846
EC Number: 228-343-3
Nikkaji: J208.064H

물성

구조 계산 물성

XLogP: 2.4
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: 139

물리화학적 성질

녹는점: 224 · 224-229 °C(lit.)
끓는 점: 252.95 °C · 252.95°C (rough estimate)
밀도: 1.5313 · 1.5313 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: 30 °C · Store below +30°C.
산도 계수 (pKa): 4.1 · 4.10±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 베이지색
수용성: 물에 용해됩니다.
BRN: 1862870 · 1862870
InChI: InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: CQQSQBRPAJSTFB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CBr)C=C1
EPA: 4 · Benzoic acid, 4-(bromomethyl)- (6232-88-8)

화학적 성질

white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (17%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 4-(bromomethyl)-

Benzoic acid, 4-(bromomethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Corr. 1C (17%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 3261
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36
포장분류: III
위험 등급: 8
F 고인화성물질: 19-21
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-(bromomethyl)-: INACTIVE

응용 분야

용도4-(Bromomethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive agent.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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