4-Bromo-3-fluorobenzoic acid

HCID 2773341CAS 153556-42-4

기본 정보

표준 SMILES: O=C(O)c1ccc(Br)c(F)c1
InChIKey: RMYOGXPGIDWJLU-UHFFFAOYSA-N
분자식: C7H4BrFO2
평균 분자량: 219.01 g/mol
단동위원소 질량: 217.93786969

이름 및 식별자

우선 이름: 4-Bromo-3-fluorobenzoic acid
IUPAC: 4-bromo-3-fluorobenzoic acid
영어명: 4-Bromo-3-fluorobenzoic acid
분자식: C7H4BrFO2
분자량: 219.01

이름 및 동의어

4-BROMO-3-FLUOROBENZOIC ACID153556-42-4Benzoic acid, 4-bromo-3-fluoro-DTXSID70378389RefChem:519951DTXCID10329416630-193-2MFCD006729324-bromo-3-fluoro-benzoic Acid4-Bromo-3-fluorobenzoicacid3-fluoro-4-bromobenzoic acid4-bromo-3-fluoro benzoic acid

이름 더 보기

BUTTPARK 20\01-57Fluzoparib Impurity 184-Bromo-3-fluorobenzoic4-bromo-3-fluro benzoic acid3-Fluoro-4-Bromo Benzoic Acid4-Bromo-3-fluorobenzoic acid 98%4-Bromo-3-fluorobenzoic acid, 98+%3-Fluoride-4-Bromine Benzoic Acids

CS-W002663AB06858EN300-52692AM20060107FT-0601251SCHEMBL286942SCHEMBL30523532SBB063378

데이터베이스 식별자

CAS: 153556-42-4
PubChem CID: 2773341
DTXSID: DTXSID70378389
EC Number: 630-193-2
Nikkaji: J3.782.351A

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: 207 °C · 207 °C
끓는 점: 296.1 · 296.1±25.0 °C(Predicted)
밀도: 1.789 · 1.789±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 3.63 · 3.63±0.10(Predicted)
색상: Off white to cream
InChI: InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: RMYOGXPGIDWJLU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(F)=C1
EPA: 4 · Benzoic acid, 4-bromo-3-fluoro- (153556-42-4)

화학적 성질

White solid powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 3 (81.2%)

안전 데이터

tsca: TSCA listed
HS 번호: 2916399090
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-bromo-3-fluoro-: ACTIVE

응용 분야

용도4-Bromo-3-fluorobenzoic acid is an important chemical raw material and can be used to prepare a variety of drugs (such as the anticancer drug benzamide).