4'-tert-Butyl-4-chlorobutyrophenone

HCID 2723694

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 43076-61-5
표준 SMILES: CC(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIKey: RLKSQLJFGCDUOX-UHFFFAOYSA-N
분자식: C14H19ClO
평균 분자량: 238.75 g/mol
단동위원소 질량: 238.11244291

이름 및 식별자

우선 이름: 4'-tert-Butyl-4-chlorobutyrophenone
IUPAC: 1-(4-tert-butylphenyl)-4-chlorobutan-1-one
영어명: 4'-tert-Butyl-4-chlorobutyrophenone
분자식: C14H19ClO
분자량: 238.75

이름 및 동의어

43076-61-54'-tert-Butyl-4-chlorobutyrophenoneDTXSID1057745EINECS 256-077-8DTXCID2031534RefChem:506242256-077-81-(4-(tert-Butyl)phenyl)-4-chlorobutan-1-one1-(4-tert-butylphenyl)-4-chlorobutan-1-one1-(4-tert-butylphenyl)-4-chloro-1-butanoneC14H19ClOMFCD00018996

이름 더 보기

Ebastine Impurity 24'-tert-Butyl-4-chloTerfenadine Impurity 12tert-Butyl-4-chlorobutyropheP-tert-butyl-4-chlorobutanone4-Tert-butyl-4-chlorobutanone4' -tert-butyl-4-chlorobenzene4-Tert?butyl-4-chlorobityrophenone

Ebastine Impurity 81-Butanone, 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]-4-Chloro-4'-tert-butylbutyrophenone4 inverted exclamation marka-tert-Butyl-4-chlorobutyrophenone1-[4-(tert-butyl)phenyl]-4-chlorobutan-1-one4'-tertbutyl-4-chlorobutyrophenone4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]- 1-butanone4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone; 4'-tert-Butyl-4-chlorobutyrophenone; p-tert-Butyl-?-chlorobutyrophenone; 4-Chloro-4'-tert-butylbutyrophenone

데이터베이스 식별자

CAS: 43076-61-5
PubChem CID: 2723694
DTXSID: DTXSID1057745
ChEMBL: CHEMBL3185627
UNII: RLE96JMU8C
EC Number: 256-077-8
Nikkaji: J622.749J

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 221

물리화학적 성질

녹는점: 47 · 47-49 °C(lit.)
끓는 점: 152 °C · 152 °C (1 mmHg)
밀도: 1.0292 · 1.0292 (rough estimate)
굴절률: 1.526 · 1.5260 (estimate)
인화점: 152 · 152-155°C/1mm
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 780343 · 780343
InChI: InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKey: RLKSQLJFGCDUOX-UHFFFAOYSA-N
SMILES: C(C1=CC=C(C(C)(C)C)C=C1)(=O)CCCCl

화학적 성질

White to very slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (96.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 97 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.