3-(4-Chlorobenzoyl)propionic acid

HCID 77604CAS 3984-34-7

기본 정보

표준 SMILES: O=C(O)CCC(=O)c1ccc(Cl)cc1
InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N
분자식: C10H9ClO3
평균 분자량: 212.63 g/mol
단동위원소 질량: 212.02402183

이름 및 식별자

우선 이름: 3-(4-Chlorobenzoyl)propionic acid
IUPAC: 4-(4-chlorophenyl)-4-oxobutanoic acid
영어명: 3-(4-Chlorobenzoyl)propionic acid
분자식: C10H9ClO3
분자량: 212.63

이름 및 동의어

3-(4-Chlorobenzoyl)propionic acid3984-34-7AI3-07203NSC 5137EINECS 223-627-3Benzenebutanoic acid, 4-chloro-gamma-oxo-DTXSID30192902beta-(p-Chlorobenzoyl)propionic acid.beta.-[p-Chlorobenzoyl]propionic acidBenzenebutanoic acid, 4-chloro-.gamma.-oxo-RefChem:92406DTXCID30115393

이름 더 보기

PARACHLORAKOS 92467AKOS BB-9559TIMTEC-BB SBB003421Fenbufen Impurity 8Fenbufen Impurity 73-(4'-Chlorobenzoyl)Propionic3-(4-CHLOROBENZOYL)PROPONIC ACID3-(P-CHLOROBENZOYL)PROPIONIC ACID

223-627-3AHVASTJJVAYFPY-UHFFFAOYSA-NInChI=1/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,144-(4-Chlorophenyl)-4-oxobutanoic acidMFCD00002794NSC51373-(4-chlorobenzoyl)Propanoic acidNSC-5137

데이터베이스 식별자

CAS: 3984-34-7
PubChem CID: 77604
DTXSID: DTXSID30192902
ChEMBL: CHEMBL1741742
UNII: DBX7DG4X3P
EC Number: 223-627-3
Nikkaji: J217.814A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 128 · 128-130 °C (lit.)
끓는 점: 305.28 °C · 305.28°C (rough estimate)
밀도: 1.2781 · 1.2781 (rough estimate)
굴절률: 1.547 · 1.5470 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 물: 불용성(lit.)
물리적 상태: powder to crystal
산도 계수 (pKa): 4.44 · 4.44±0.17(Predicted)
색상: White to Orange to Green
수용성: 불용성
BRN: 2104409 · 2104409
InChI: InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CCC(=O)O

화학적 성질

white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): 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 6 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. 4 (16.7%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-37-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도NSC 5137, an aryl chloride, was studied in Pd-mediated Suzuki-Miyaura cross-coupling reactions with arylboronic acids, involving nucleophilic N-heterocyclic carbenes as ancilliary ligands.