Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)- (HCID 16197)

개요

2-(4-chlorophenyl)-3-methylbutyric acid is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an isovaleric acid.

이름 및 식별자

우선 이름: Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
IUPAC: 2-(4-chlorophenyl)-3-methylbutanoic acid
영어명: 2-(4-Chlorophenyl)-3-methylbutyric acid
분자식: C11H13ClO2
분자량: 212.67

이름 및 동의어

2012-74-02-(4-Chlorophenyl)-3-methylbutanoic acid2-(4-Chlorophenyl)-3-methylbutyric acid2-(p-Chlorophenyl)-3-methylbutyric acidalpha-Isopropyl-p-chlorophenylacetic acidEINECS 217-934-1Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-BUTYRIC ACID, 2-(p-CHLOROPHENYL)-3-METHYL-Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-CHEBI:39345DTXSID00883537RefChem:562866

이름 더 보기

Zinc00403986Zinc00403987TIMTEC-BB SBB008321PARA-CHLOROPHENYLISOVALERICACIDFENVALERATE FREE ACID METABOLITE2-(4-Chlorophenyl)-isovaleric acid2-(p-Chlorophenyl)-isovaleric acid

DTXCID60893793217-934-1alpha-isopropyl-4-chlorophenylacetic acid2-(4-Chloro-phenyl)-3-methyl-butyric acid(RS)-Fenvaleric acid2-(4-Chloro-phenyl)-3-methylbutyric acidMFCD00037763Fenvalerate (free acid)

데이터베이스 식별자

CAS: 2012-74-0
PubChem CID: 16197
DTXSID: DTXSID00883537
ChEMBL: CHEMBL593203
ChEBI: CHEBI:39345
EC Number: 217-934-1
Nikkaji: J38.920J

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 195

실험 및 물리화학적 성질

LogP3.38

물리화학적 성질

녹는점: 87 · 87-91 °C(lit.)
끓는 점: 318.7 · 318.7±17.0 °C(Predicted)
밀도: 1.184 · 1.184±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 4.13 · 4.13±0.10(Predicted)
색상: White to Orange to Green
InChI: 1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKey: VTJMSIIXXKNIDJ-UHFFFAOYSA-N
SMILES: CC(C)C(C(O)=O)c1ccc(Cl)cc1
EPA: 4 · Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)- (2012-74-0)

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 41 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: ES8450000
HS 번호: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: KE-05732
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-: INACTIVE

응용 분야

용도2-(4-Chlorophenyl)-3-methylbutanoic Acid can be used for the multi-residue analysis of organic pollutants in hair and urine for matrices composition.

상·하류 제품 정보

상류 원료

하류 제품

Isopropyl(4-chlorophenyl)acetyl chloride 펜발러레이트 2-(p-Hydroxyphenyl)isovaleric acid

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position.

연결된 노트

불러오는 중…

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-

기본 정보

개요