4-Bromo-3-methylbenzoic acid

HCID 82131CAS 7697-28-1

기본 정보

표준 SMILES: Cc1cc(C(=O)O)ccc1Br
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

이름 및 식별자

우선 이름: 4-Bromo-3-methylbenzoic acid
IUPAC: 4-bromo-3-methylbenzoic acid
영어명: 4-Bromo-3-methylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

4-Bromo-3-methylbenzoic acid7697-28-1EINECS 231-713-7DTXSID20227752RefChem:98131DTXCID70150243231-713-74-Bromo-m-toluic Acid4-Bromo-3-methyl-benzoic acidBENZOIC ACID, 4-BROMO-3-METHYL-3-METHYL-4-BROMOBENZOIC ACIDMFCD00039526

이름 더 보기

Fluralaner-0174-Bromo-3-methylRARECHEM AL BO 12934-Bromo-3-methylbenzFluralaner Impurity 374-Bromo-3-methylbenzoicaci

4-Bromo-3-methyl benzoic acidB77W8W6R4Q4bromo-3-methylbenzoic acidUNII-B77W8W6R4Q4-bromo-5-methylbenzoic acidSCHEMBL141936STR06302SBB063174

데이터베이스 식별자

CAS: 7697-28-1
PubChem CID: 82131
DTXSID: DTXSID20227752
UNII: B77W8W6R4Q
EC Number: 231-713-7
Nikkaji: J266.743F

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 212 · 212-216 °C(lit.)
끓는 점: 311.4 · 311.4±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.04 · 4.04±0.10(Predicted)
물리적 상태: 가루
색상: 노란색에서 주황색, 황갈색까지
BRN: 2356649 · 2356649
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(C)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

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 77 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도4-Bromo-3-methylbenzoic acid serves as a precursor for synthesizing derivatives of 1-isopropyl-3-acyl-5-methyl-benzimidazol-one, which exhibit antifungal activity against B. cinerea [4]. The compound undergoes esterification when refluxed with methanol and concentrated sulfuric acid [5].