2-Bromo-4-fluorobenzoic acid

HCID 1268169

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기본 정보

CAS: 1006-41-3
표준 SMILES: O=C(O)c1ccc(F)cc1Br
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
분자식: C7H4BrFO2
평균 분자량: 219.01 g/mol
단동위원소 질량: 217.93786969

이름 및 식별자

우선 이름: 2-Bromo-4-fluorobenzoic acid
IUPAC: 2-bromo-4-fluorobenzoic acid
영어명: 2-Bromo-4-fluorobenzoic acid
분자식: C7H4BrFO2
분자량: 219.01

이름 및 동의어

2-Bromo-4-fluorobenzoic acid1006-41-3RRKPMLZRLKTDQV-UHFFFAOYSA-RefChem:85726600-118-8InChI=1/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)BENZOIC ACID, 2-BROMO-4-FLUORO-MFCD000553702-Bromo-4-fluorobenzoicacid14632-85-02-bromo-4-fluoro-benzoic Acid4-FLUORO-2-BROMOBENZOIC ACID

이름 더 보기

BUTTPARK 18\02-85RARECHEM AL BO 19962-Bromo-4-Fluorobenzoic2-bromo-4-fluorobenzioc acid2-Bromo-4-fluorobenzoicAcid>2-Bromo-4-fluorobenzoicacid98%Benzoicacid, 2-bromo-4-fluoro-2-BroMo-4-fluorobenzoic Acid, 97+%

SCHEMBL1116374-fluoro-2-bromo benzoic acid4-fluoro-2-bromo-benzoic acidDTXSID009056222-Bromo-4-fluorobenzoic acid, 97%TD10322-bromofluorobenzoic acid2-bromo-4-fluorobenzoate

데이터베이스 식별자

CAS: 1006-41-3
PubChem CID: 1268169
DTXSID: DTXSID00905622
EC Number: 600-118-8
Nikkaji: J2.458.536K

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 172 · 172-176 °C (lit.)
끓는 점: 294.3 · 294.3±25.0 °C(Predicted)
밀도: 1.7218 · 1.7218 (rough estimate)
굴절률: 1.424 · 1.4240 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.79 · 2.79±0.10(Predicted)
색상: 흰색에서 거의 흰색
수용성: 물과 메탄올에 용해됩니다.
BRN: 2614292 · 2614292
InChI: InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1Br

화학적 성질

white fine 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 47 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: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Bromo-4-fluorobenzoic acid is used in the synthesis of 3-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-((2-carboxy-5-fluorophenyl)amino)-3-methoxybenzoic acid and 2-bromo-4-fluorobenzamide. It is also used in the preparation of boron-containing anti-fungal agents, in the treatment of onychomycosis.

일반 설명Amination of 2-bromo-4-fluorobenzoic acid with aniline is reported to yield N-phenyl-4-fluoro-anthranilic acid.