2-Bromo-3-methylbenzoic acid

HCID 2735588CAS 53663-39-1

기본 정보

표준 SMILES: Cc1cccc(C(=O)O)c1Br
InChIKey: LSRTWJCYIWGKCQ-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

이름 및 식별자

우선 이름: 2-Bromo-3-methylbenzoic acid
IUPAC: 2-bromo-3-methylbenzoic acid
영어명: 2-Bromo-3-methylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

2-Bromo-3-methylbenzoic acid53663-39-1DTXSID20370813RefChem:85679DTXCID40321847611-027-82-bromo-3-methyl-benzoic Acid2-Bromo-m-toluic AcidMFCD00079721Benzoic acid, bromo-3-methyl-SCHEMBL9504benzoic acid, 2-bromo-3-methyl-

이름 더 보기

Fluralaner-0302-Bromo-3-methyl2-Bromo-3-methylbenzFluralaner Impurity 512-Bromo-3-methylbenzoicaci2-Bromo-m-toluic acid (COOH=1)

2-Bromo-3-methylbenzoic acid, 97%CS-W007601PS-79452-Bromo-3-carboxytolueneSY005150Z12692358873-Methyl-2-bromobenzoic acidA7807

데이터베이스 식별자

CAS: 53663-39-1
PubChem CID: 2735588
DTXSID: DTXSID20370813
UNII: B995PAC74K
EC Number: 611-027-8
Nikkaji: J3.152.498I

물성

구조 계산 물성

XLogP: 3.4
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: 135 · 135-138 °C (lit.)
끓는 점: 308.3 · 308.3±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 2.92 · 2.92±0.10(Predicted)
색상: 회백색
InChI: 1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: LSRTWJCYIWGKCQ-UHFFFAOYSA-N
SMILES: Cc1cccc(C(O)=O)c1Br

화학적 성질

Off-white powder

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 10 reports by companies from 7 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: 22-24/25-37-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Bromo-3-methylbenzoic acid may be used to synthesize N-phenyl-3-methylanthranilic acid via copper-catalyzed amination reaction with aniline.

일반 설명2-Bromo-4-nitrotoluene is formed as an intermediate during the synthesis of 2-bromo-3-methylbenzoic acid. 2-Bromo-3-methylbenzoic acid can be obtained from 2-bromo-4-nitrotoluene via Von-Richter reaction.

상·하류 제품 정보

상류 원료

하류 제품

(2-Bromo-3-methylphenyl)(1H-indol-1-yl)methanone 2-Bromo-3-methylbenzoyl chloride (2-bromo-3-methylphenyl)(pyrrolidin-1-yl)methanone

공급사50 곳

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