(4-클로로메틸페닐)아세트산

DL-2-(4-chlorophenyl)propanoic acid

HCID 102525

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 938-95-4
표준 SMILES: CC(C(=O)O)c1ccc(Cl)cc1
InChIKey: YOZILQVNIWNPFP-UHFFFAOYSA-N
분자식: C9H9ClO2
평균 분자량: 184.62 g/mol
단동위원소 질량: 184.02910721

이름 및 식별자

우선 이름: DL-2-(4-chlorophenyl)propanoic acid
IUPAC: 2-(4-chlorophenyl)propanoic acid
현지명: (4-클로로메틸페닐)아세트산
영어명: (4-Chloromethylphenyl)acetic acid
분자식: C9H9ClO2
분자량: 184.62

이름 및 동의어

938-95-4DL-2-(4-Chlorophenyl)propanoic acidEINECS 213-351-1RefChem:589897213-351-12-(4-Chlorophenyl)propanoic acid4-Chloro-alpha-methylphenylacetic acidMFCD000446702-(4-Chlorophenyl)propionic Acid4-Chloro-a-methyl-benzeneacetic acidYOZILQVNIWNPFP-UHFFFAOYSA-AKOS005207114

이름 더 보기

(4-클로로메틸페닐)아세트산4-(Chlormethyl)phenylacetic2-(4-chlorophenyl)propanoicaci2-(4-chlorophenyl)propaNAic acid4-(Chlormethyl)Phenylacetic AcidA-(P-CHLOROPHENYL)PROPIONIC ACID2-(p-chlorophenyl)propionic acidp-Chloro-methylphenyl acetic acid(4-Chloromethylphenyl)acetic acidP-CHLORO-A-METHYLPHENYLACETIC ACID

.alpha.-(p-Chlorophenyl)propionic acidTS-02573dl-p-Chloro-.alpha.-methylphenylacetic acidBenzeneacetic acid, 4-chloro-.alpha.-methyl-DL-4-Chloro-alpha-methylphenylacetic acid, 96%2-(4-Chlorophenyl)propanoic Acid (>90%)4-Chloro-alpha-methylbenzeneacetic acida-(p-chlorophenyl)pro

데이터베이스 식별자

CAS: 938-95-4
PubChem CID: 102525
DTXSID: DTXSID10912625
UNII: Q86TV64BDQ
EC Number: 213-351-1
Nikkaji: J298.535G

물성

구조 계산 물성

XLogP: 2.5
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: 162

물리화학적 성질

녹는점: 57 · 57-61 °C
끓는 점: 121 · 121-126°C 0,2mm
밀도: 1.263 · 1.263±0.06 g/cm3(Predicted)
인화점: 121 · 121-126°C/0.2mm
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.21 · 4.21±0.10(Predicted)
색상: 흰색에서 황백색까지
수용성: 물에 용해됩니다.
BRN: 2328710 · 2328710
InChI: 1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKey: YOZILQVNIWNPFP-UHFFFAOYSA-N
SMILES: CC(C(O)=O)c1ccc(Cl)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (88.6%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2916399090
risk_code: 22-36-43
hazard_code: Xn
safety_code: 26-36/37
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Sens. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도4-Chloro-alpha-methylphenylacetic acid is used to produce a-(4-Chlor-3-nitrophenyl)propionsaure. It is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.