CAS 25118-59-6 4-Bromo-3-chlorobenzoic acid (HCID 12594302)

기본 정보

CAS: 25118-59-6
표준 SMILES: O=C(O)c1ccc(Br)c(Cl)c1
InChIKey: PSKJIHDVFDVNBU-UHFFFAOYSA-N
분자식: C7H4BrClO2
평균 분자량: 235.46 g/mol
단동위원소 질량: 233.90831915

이름 및 식별자

우선 이름: 4-Bromo-3-chlorobenzoic acid
IUPAC: 4-bromo-3-chlorobenzoic acid
영어명: 4-BROMO-3-CHLOROBENZOIC ACID
분자식: C7H4BrClO2
분자량: 235.46

이름 및 동의어

4-Bromo-3-chlorobenzoic acid25118-59-6DTXSID50503733RefChem:290838DTXCID40454543629-075-3Benzoic acid, 4-bromo-3-chloro-MFCD082768644-bromo-3-chloro-benzoic acidSCHEMBL1771403-Chloro-4-Bromor-benzoic acidAMY3501

이름 더 보기

4-Bromo-3-chlorobenzoic Acid >3-Chloride-4-Bromine Benzoic Acids3-chloro-4-Bromor-benzoic acid 98+4-Bromo-3-Chlrorobenzoic acid CAS NO.25118-59-6

4-BROMO-3-CHLOROBENZOICACIDBCP247744-bromanyl-3-chloranyl-benzoic acidA817655A929633SBB063489STL5538534-Bromo-3-chlorobenzoic acid, 97%

데이터베이스 식별자

CAS: 25118-59-6
PubChem CID: 12594302
DTXSID: DTXSID50503733
EC Number: 629-075-3
Nikkaji: J3.152.698A

물성

구조 계산 물성

XLogP: 3.5
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: 163

물리화학적 성질

녹는점: 220 · 220-224 °C
끓는 점: 333.7 · 333.7±27.0 °C(Predicted)
밀도: 1.809 · 1.809±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.6 · 3.60±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H4BrClO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: PSKJIHDVFDVNBU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(Cl)=C1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29163990
risk_code: 22-50/53
hazard_code: Xn,N,Xi
safety_code: 60-61
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도4-Bromo-3-chlorobenzoic acid is a molecule that belongs to the class of antimicrobial compounds and is used for the treatment of gram-negative pathogens. It inhibits the growth of these bacteria by blocking their ability to synthesize DNA, RNA, and proteins.