2-Bromo-3-fluorobenzoic acid

HCID 302622CAS 132715-69-6

기본 정보

표준 SMILES: O=C(O)c1cccc(F)c1Br
InChIKey: KQRCBMPPEPNNDS-UHFFFAOYSA-N
분자식: C7H4BrFO2
평균 분자량: 219.01 g/mol
단동위원소 질량: 217.93786969

이름 및 식별자

우선 이름: 2-Bromo-3-fluorobenzoic acid
IUPAC: 2-bromo-3-fluorobenzoic acid
영어명: 2-Bromo-3-fluorobenzoic acid
분자식: C7H4BrFO2
분자량: 219.01

이름 및 동의어

2-Bromo-3-fluorobenzoic acid132715-69-6DTXSID50307157RefChem:257061DTXCID80258284630-221-3Benzoic acid, 2-bromo-3-fluoro-MFCD015693982-bromo-3-fluoro-benzoic acid2-Bromo-3-fluorobenzoicacidNSC190303AKOS005063818

이름 더 보기

EOS-61551BUTTPARK 22\01-972-Bromo-3-fluorobenzoic2-Bromo-3-fluorobenzoic acid 98%2-Bromo-3-fluorobenzoic Acid >2-Bromine-3-Fluoride Benzoic Acids3-Fluoro-2-Bromo Benzoic Acid 2-Bromo-3-Fluorobenzoic Acid

NSC-190303AC-1212DS-0455PS-7894B3722EN300-1068253-fluoro-2-bromo benzoic acidSCHEMBL394187

데이터베이스 식별자

CAS: 132715-69-6
PubChem CID: 302622
DTXSID: DTXSID50307157
EC Number: 630-221-3
Nikkaji: J2.160.022I

물성

구조 계산 물성

XLogP: 2.2
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: 158 · 158-160°C
끓는 점: 292.7 · 292.7±25.0 °C(Predicted)
밀도: 1.789 · 1.789±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 2.51 · 2.51±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
InChIKey: KQRCBMPPEPNNDS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=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 8 reports by companies from 5 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

HS 번호: 29163990
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도2-Bromo-3-fluorobenzoic acid serves as a precursor for synthesizing 2-bromo-3-fluorobenzoic acid methyl ester via treatment with diazomethane, and for preparing 6-iodo-2-bromo-3-fluorobenzoic acid through reaction with iodine, palladium(II) acetate, and diacetoxyiodobenzene.