3-Chlorophenylacetic acid

HCID 15879CAS 1878-65-5

기본 정보

표준 SMILES: O=C(O)Cc1cccc(Cl)c1
InChIKey: WFPMUFXQDKMVCO-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.01345714

이름 및 식별자

우선 이름: 3-Chlorophenylacetic acid
IUPAC: 2-(3-chlorophenyl)acetic acid
영어명: 3-Chlorophenylacetic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

3-CHLOROPHENYLACETIC ACID1878-65-52-(3-chlorophenyl)acetic acidm-Chlorophenylacetic acidBenzeneacetic acid, 3-chloro-(3-chlorophenyl)acetic acid3-Chlorobenzeneacetic acidAcetic acid, (m-chlorophenyl)-(m-Chlorophenyl)acetic acidF3JK7EW3SXEINECS 217-520-0DTXSID5075151

이름 더 보기

AMG-232-0013-chloroacetate3-- acetic acidRARECHEM AL BO 01223-chlorophenylaceticm-Chlorophenylacetic3-ChlorphenylessigsαureBetween the acid chloride

NSC 87556NSC-87556BENZENEACETIC ACID, M-CHLORO-RefChem:500510CHEMBL-335792DTXCID3035925Benzeneacetic acid, 3-chloro-(9CI)Acetic acid, (m-chlorophenyl)-(8CI)

데이터베이스 식별자

CAS: 1878-65-5
PubChem CID: 15879
DTXSID: DTXSID5075151
ChEMBL: CHEMBL335792
UNII: F3JK7EW3SX
EC Number: 217-520-0
Nikkaji: J147C

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: 147

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

LogP2.09

물리화학적 성질

녹는점: 76 · 76-79 °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: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명, 무색
산도 계수 (pKa): 4.14 · 4.14(at 25℃)
물리적 상태: 반짝이는 플레이크와 덩어리
색상: 하얀색
BRN: 2045103 · 2045103
InChI: InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: WFPMUFXQDKMVCO-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(Cl)=C1
NIST: (M-chlorophenyl)acetic acid(1878-65-5)
EPA: 3 · 3-Chlorophenylacetic acid (1878-65-5)

화학적 성질

WHITE SHINY FLAKES AND CHUNKS

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzeneacetic acid, 3-chloro-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Ortho-, meta-, and para-chlorophenylacetic acids are all potent plant growth regulators and herbicides. 3-Chlorophenylacetic acid is the meta-isomer among them. Chlorophenylacetic acids are used in the synthesis of oxindoles and organoantimony complexes; the resulting compounds exhibit biocidal, fungicidal, and antioxidant properties[1].