CAS 21886-62-4 1-(4-Tert-butylphenyl)-2-chloroethan-1-one (HCID 229661)

기본 정보

CAS: 21886-62-4
표준 SMILES: CC(C)(C)c1ccc(C(=O)CCl)cc1
InChIKey: LTHPBRNHHJIQME-UHFFFAOYSA-N
분자식: C12H15ClO
평균 분자량: 210.7 g/mol
단동위원소 질량: 210.0811428

이름 및 식별자

우선 이름: 1-(4-Tert-butylphenyl)-2-chloroethan-1-one
IUPAC: 1-(4-tert-butylphenyl)-2-chloroethanone
현지명: 4-tert-부틸페닐페닐클로라이드
영어명: 4-tert-Butylphenacyl chloride
분자식: C12H15ClO
분자량: 210.7

이름 및 동의어

1-(4-tert-butylphenyl)-2-chloroethan-1-oneRefChem:426037672-281-321886-62-44-tert-Butylphenacyl chloride2-chloro-4'-tert-butylacetophenone1-(4-tert-butylphenyl)-2-chloroethanone1-(4-(tert-butyl)phenyl)-2-chloroethanoneMFCD001716214-(tert-Butyl)phenacyl chlorideEthanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-(4-(tert-butyl)phenyl)-2-chloroethan-1-one

이름 더 보기

4-tert-부틸페닐페닐클로라이드à-chloro-4-tert-butylacetophenonealpha-Chloro-4-tert-butylacetophenone1-(4-TERT-BUTYL-PHENYL)-2-CHLORO-ETHANONE2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone

1-[4-(tert-butyl)phenyl]-2-chloro-1-ethanone1-[4-(tert-Butyl)phenyl]-2-chloroethanone1-ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-[4-(tert-butyl)phenyl]-2-chloroethan-1-oneEthanone, 2-chloro-1-(4-(1,1-dimethylethyl)phenyl)-4'-tert-butyl-2-chloroacetophenoneNSC23491ASINEX-REAG BAS 11524413

데이터베이스 식별자

CAS: 21886-62-4
PubChem CID: 229661
DTXSID: DTXSID30281921
EC Number: 672-281-3
Nikkaji: J920.385K

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 197

물리화학적 성질

녹는점: 36 °C · 36°C
끓는 점: 142 · 142-146°C 1mm
밀도: 1.058 · 1.058±0.06 g/cm3(Predicted)
굴절률: 1.534 · 1.534
인화점: 142 · 142-146°C/1mm
저장 조건: 2 · Storage temp. 2-8°C
BRN: 1211242 · 1211242

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (16.7%)；Skin Irrit. 2 (83.3%)；Eye Irrit. 2A (83.3%)；STOT SE 3 (83.3%)

안전 데이터

ridadr: UN1759
HS 번호: 2914790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: 8
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도2-Chloro-4’-tert-butylacetophenone is a useful reactant and reagent for the synthesis of organic compounds such as 3-hydroxy-β-lactams and terfenadine-based analogs.