3-(3-Chlorophenyl)-3-oxopropanenitrile

HCID 140855CAS 21667-62-9

기본 정보

표준 SMILES: N#CCC(=O)c1cccc(Cl)c1
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
분자식: C9H6ClNO
평균 분자량: 179.6 g/mol
단동위원소 질량: 179.01379149

이름 및 식별자

우선 이름: 3-(3-Chlorophenyl)-3-oxopropanenitrile
IUPAC: 3-(3-chlorophenyl)-3-oxopropanenitrile
영어명: 3-Chlorobenzoylacetonitrile
분자식: C9H6ClNO
분자량: 179.6

이름 및 동의어

3-(3-chlorophenyl)-3-oxopropanenitrileRefChem:49191721667-62-93-Chlorobenzoylacetonitrile(3-chlorobenzoyl)acetonitrileMFCD000678912-(3-Chlorobenzoyl)acetonitrile3-CHLOROBENZOYLACETONITIRLE3-(3-chlorophenyl)-3-oxo-propanenitrileSCHEMBL1346933-(3-chlorophenyl)-3-oxo-propionitrileSY037741

이름 더 보기

BUTTPARK 94\04-22m-Chlorophenacyl cyanide3-Chlorophenacyl cyanide3-Chlorobenzoylacetonitrole3-Chlorobenzoylacetonitrile 97%(3-Chlorobenzoyl)acetonitrile >β-Oxo-3-chlorobenzenepropanenitrile

C2581OLEYLACETATENSC31892beta-ketonitrile 5bMaybridge1_004670A46573'-Chloro-2-cyanoacetophenoneCHEMBL228247

데이터베이스 식별자

CAS: 21667-62-9
PubChem CID: 140855
DTXSID: DTXSID20176054
ChEMBL: CHEMBL228247
EC Number: 626-892-7
Nikkaji: J243.015K

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 218

물리화학적 성질

녹는점: 79 · 79-83 °C
끓는 점: 347.1 · 347.1±27.0 °C(Predicted)
밀도: 1.257 · 1.257±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 7.12 · 7.12±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 2414476 · 2414476
InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
SMILES: C1(=CC=CC(Cl)=C1)C(=O)CC#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269090
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36/37
포장분류: III
위험 등급: IRRITANT
위험 참고 사항: Harmful/Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Chlorobenzoylacetonitrile has been used in the synthesis biologically active 2-amino-3-benzoylthiophenes and pyrrolopyrimidines that are receptor agonist compounds. 3-Chlorobenzoylacetonitrile and other molecules in its class have also been used in the synthesis of 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives as possible anti-tumor treatments.