알파-브로모-4-클로로페닐아세트산

alpha-Bromo-4-chlorophenylacetic acid

HCID 10490868

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3381-73-5
표준 SMILES: O=C(O)C(Br)c1ccc(Cl)cc1
InChIKey: KKOAAWLOOHBFQP-UHFFFAOYSA-N
분자식: C8H6BrClO2
평균 분자량: 249.49 g/mol
단동위원소 질량: 247.92396921

이름 및 식별자

우선 이름: alpha-Bromo-4-chlorophenylacetic acid
IUPAC: 2-bromo-2-(4-chlorophenyl)acetic acid
현지명: 알파-브로모-4-클로로페닐아세트산
영어명: ALPHA-BROMO-4-CHLOROPHENYLACETIC ACID
분자식: C8H6BrClO2
분자량: 249.49

이름 및 동의어

3381-73-5alpha-Bromo-4-chlorophenylacetic acidDTXSID10440812RefChem:318305DTXCID70391634626-270-52-bromo-2-(4-chlorophenyl)acetic AcidMFCD08276760BROMO(4-CHLOROPHENYL)ACETIC ACIDSCHEMBL75753Bromo-(4-chlorophenyl)acetic acidbromo-(4-chloro-phenyl)acetic acid

이름 더 보기

알파-브로모-4-클로로페닐아세트산α2β-Internexin/NF 66A-Bromo-4-chlorobenzoic acid-Bromo-4-chlorophenylacetic acidα-bromo-4-chlorophenylacetic acidα-Bromo-4-chlorophenylacetic acid2-bromo-2-(4-chlorophenyl)aceticaciBenzeneacetic acid, α-bromo-4-chloro-α-Bromo-4-chlorophenylacetic Acid >

bromo-(4-chloro-phenyl)-acetic acidAKOS015890587alpha-bromo-alpha-(p-chlorophenyl)acetic acidalpha-bromo-alpha-(p-chlorophenyl) acetic acidBCP05934?-Bromo-4-chlorophenylacetic acid_-Bromo-4-chlorophenylacetic acid|_-Bromo-4-chlorophenylacetic acid

데이터베이스 식별자

CAS: 3381-73-5
PubChem CID: 10490868
DTXSID: DTXSID10440812
EC Number: 626-270-5

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 95 · 95-99 °C
끓는 점: 153 · 153-155 °C(Press: 0.1 Torr)
밀도: 1.747 · 1.747
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 2.27 · 2.27±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)
InChIKey: KKOAAWLOOHBFQP-UHFFFAOYSA-N
SMILES: OC(=O)C(Br)c1ccc(Cl)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.