(4-Chlorophenyl)acetic acid (HCID 15880)

개요

4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.

이름 및 식별자

우선 이름: (4-Chlorophenyl)acetic acid
IUPAC: 2-(4-chlorophenyl)acetic acid
현지명: 4-클로로페닐초산
영어명: 4-Chlorophenylacetic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

4-Chlorophenylacetic acid1878-66-62-(4-chlorophenyl)acetic acid(4-Chlorophenyl)acetic acidP-CHLOROPHENYLACETIC ACIDBenzeneacetic acid, 4-chloro-2-(p-Chlorophenyl)acetic acidDTXSID7062031CHEBI:30749RefChem:98605DTXCID8035926217-521-6

이름 더 보기

4-클로로페닐초산PCPA4-ChlorophenylaceticNSC 14285ASISCHEM D133634-chloroacetate4-chlorobenzeneaRARECHEM AL BO 0132TIMTEC-BB SBB008374

4-Chlorobenzeneacetic acid(p-Chlorophenyl)acetic acidAcetic acid, (p-chlorophenyl)-MFCD00004344(4-chloro-phenyl)-acetic acid4chlorophenylacetic acidNSC-14285LLQ6PU28WR

데이터베이스 식별자

CAS: 1878-66-6
PubChem CID: 15880
DTXSID: DTXSID7062031
ChEBI: CHEBI:30749
UNII: LLQ6PU28WR
EC Number: 217-521-6
Nikkaji: J7.798D

물성

구조 계산 물성

XLogP: 2.1
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

SpringerMaterials PropertiesChemical shift

LogP2.2

물리화학적 성질

녹는점: 102 · 102-105 °C(lit.)
끓는 점: 241.44 °C · 241.44°C (rough estimate)
밀도: 1.2315 · 1.2315 (rough estimate)
굴절률: 1.566 · 1.5660 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 100 mg/mL, · 에탄올: 용해성100mg/mL, 투명하고 희미한 노란색
산도 계수 (pKa): 4.19 · 4.19(at 25℃)
물리적 상태: 가루
색상: 흰색에서 크림색으로
수소이온지수(pH): 2.5 · 2.5-3 (100g/l, H2O, 20℃)suspension
BRN: 1072816 · 1072816
InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(Cl)C=C1
NIST: Acetic acid, p-chlorophenyl-(1878-66-6)
EPA: p-Chlorophenylacetic acid (1878-66-6)

화학적 성질

white to cream colored powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzeneacetic acid, 4-chloro-

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

Hazard Classes and CategoriesAcute Tox. 4 (55.1%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AG0590000
독성: mouse,LD50,intraperitoneal,1350mg/kg (1350mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
HS 번호: 29163900
risk_code: 20/21-36/37/38
hazard_code: Xn,Xi
safety_code: 36/37-24/25-36-26
F 고인화성물질: 13
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 4-chloro-: ACTIVE

응용 분야 · 1건

일반 설명4-Chlorophenylacetic acid possess anticancer properties. It is a novel therapeutic agent which can be useful in prevention or treatment of estrogen-sensitive breast cancer. It acts as carbon and energy supplement and is degraded by Pseudomonas sp. strain CBS3.

상·하류 제품 정보

하류 제품

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group.

연결된 노트

불러오는 중…

4-클로로페닐초산

기본 정보

개요