4-브로모페닐아세트산

Benzeneacetic acid, 4-bromo-

HCID 74654CAS 1878-68-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)Cc1ccc(Br)cc1
InChIKey: QOWSWEBLNVACCL-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

개요

4-Bromophenyl acetate is a monocarboxylic acid.

이름 및 식별자

우선 이름: Benzeneacetic acid, 4-bromo-
IUPAC: 2-(4-bromophenyl)acetic acid
현지명: 4-브로모페닐아세트산
영어명: 4-Bromophenylacetic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

4-Bromophenylacetic acid1878-68-82-(4-Bromophenyl)acetic acid(4-Bromophenyl)acetic acidBenzeneacetic acid, 4-bromo-P-BROMOPHENYLACETIC ACID4-Bromobenzeneacetic acid4-Bromophenyl acetic acid(p-Bromophenyl)acetic acidAcetic acid, (p-bromophenyl)-p-BromphenylessigsaureNSC 14358

이름 더 보기

4-브로모페닐아세트산PARA BROMO PHENYL ACETIC ACID4-bromo-benzeneaceticaci4-Bromobenzeneaceticacid(p-bromophenyl)-aceticaci4BPAAASISCHEM D13369AKOS BBS-00007001

p-Bromphenylessigsaure [German]BRN 0972146Acide p-bromophenylacetiqueAcide p-bromophenylacetique [French]EINECS 217-523-7DTXSID20620323-09-00-02275 (Beilstein Handbook Reference)RefChem:562864

데이터베이스 식별자

CAS: 1878-68-8
PubChem CID: 74654
DTXSID: DTXSID2062032
ChEBI: CHEBI:1790
UNII: WA6UT8W6AJ
EC Number: 217-523-7
Nikkaji: J79.192J

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 139

실험 및 물리화학적 성질

LogP2.31

물리화학적 성질

녹는점: 114 · 114-117 °C(lit.)
끓는 점: 252.95 °C · 252.95°C (rough estimate)
밀도: 1.5313 · 1.5313 (rough estimate)
굴절률: 1.462 · 1.4620 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 5 %, · 에탄올: 용해성 5%, 투명, 무색~연황색
물리적 상태: 결정성 분말
산도 계수 (pKa): 1 · pK1: 4.188 (25°C)
색상: 거의 흰색에서 밝은 노란색-베이지색
수용성: 약간 용해됨
BRN: 972146 · 972146
InChI: 1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: QOWSWEBLNVACCL-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(Br)cc1
LogP: 2.31 · 2.310
NIST: 4 · 4-Bromophenylacetic acid(1878-68-8)
EPA: 4 · 4-Bromophenylacetic acid (1878-68-8)

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

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

4-Bromophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AF6325000
HS 번호: 29163900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 37/39-26-26/37/39-24/25
위험 등급: IRRITANT
기존화학 물질: KE-03703
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 4-bromo-: ACTIVE

응용 분야

용도4-Bromophenylacetic acid was used as standard in the extraction of nonylphenol polyethoxy carboxylates with 1-4 ethoxy groups from sludge samples.

상·하류 제품 정보

상류 원료

Benzene, 1-bromo-4-(2,2,2-trichloroethyl)-Benzaldehyde, 4-bromo-, hydrazone 4-Bromostyrene 4-브로모벤질보론산피나콜에스테르 4-Bromomandelic acid Methyl 4-bromophenylacetate 4-브로모벤질 클로라이드 4-Bromophenylacetonitrile

하류 제품

Ethyl 4-bromophenylacetate 2-(4-브로모페닐)-2-메틸프로피온산 4-Biphenylacetic acid methyl 2-(4-(chlorosulfonyl)phenyl)acetate Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate 4-BOC-아미노메틸페닐아세트산 1,3-비스(4-브로모페닐)프로파논 2-(4-(메톡시카르보닐)페닐)아세트산 2-(4-브로모페닐)-프로판디오익산,1,3-메틸디에틸에스테르 Benzene, 1,1'-(1,2-ethanediyl)bis[4-bromo-

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