α-클로로-4-플로로아세토페논

2-Chloro-4'-fluoroacetophenone

HCID 120248CAS 456-04-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(CCl)c1ccc(F)cc1
InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
분자식: C8H6ClFO
평균 분자량: 172.58 g/mol
단동위원소 질량: 172.00912071

개요

structure given in first source

이름 및 식별자

우선 이름: 2-Chloro-4'-fluoroacetophenone
IUPAC: 2-chloro-1-(4-fluorophenyl)ethanone
현지명: α-클로로-4-플로로아세토페논
영어명: 2-Chloro-4'-fluoroacetophenone
분자식: C8H6ClFO
분자량: 172.58

이름 및 동의어

2-Chloro-4'-fluoroacetophenone456-04-22-Chloro-1-(4-fluorophenyl)ethanonep-Fluorophenacyl chlorideEthanone, 2-chloro-1-(4-fluorophenyl)-alpha-Chloro-4-fluoroacetophenoneAcetophenone, 2-chloro-4'-fluoro-2-Cl-4'-F-acetophenoneAW8FP5M4P2DTXSID70196560RefChem:86205DTXCID10119051

이름 더 보기

α-클로로-4-플로로아세토페논AKOS BBS-000040732-Chloro-4'-fluoroacLABOTEST-BB LT00233195FluorophenacylchlorideTicagrelor Impurity 2854-Fluorchloracetophenonep-Fluorophenacylchloride2-chloro-4-fluorophenoneFLUVASTATIN INTERMEDIATES

207-256-44-Fluorophenacyl chlorideMFCD00011652alpha-Chloro-p-fluoroacetophenone2-chloro-1-(4-fluorophenyl)ethan-1-one2'-chloro-4-fluoroacetophenone4-fluorophenacylchlorideCHEMBL105037

데이터베이스 식별자

CAS: 456-04-2
PubChem CID: 120248
DTXSID: DTXSID70196560
ChEMBL: CHEMBL105037
UNII: AW8FP5M4P2
EC Number: 207-256-4
Nikkaji: J90.722G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

물리화학적 성질

녹는점: 47 · 47-50 °C(lit.)
끓는 점: 247 °C · 247°C
밀도: 1.2752 · 1.2752 (estimate)
증기압: 1.9 Pa · 1.9Pa at 27.1℃
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 플레이크 또는 플레이트
색상: 연한 노란색에서 노란색-베이지색
수용성: 물에 불용성.
BRN: 637860 · 637860
InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(F)C=C1)CCl
NIST: «ALPHA»-chloro-para-fluoroacetophenone(456-04-2)

화학적 성질

LIGHT YELLOW TO YELLOW-BEIGE FLAKES OR PLATELETS

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (70.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 25-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/1946

Hazard Classes and CategoriesAcute Tox. 3 (70.1%)

안전 데이터

wgk: 3
rtecs: AM6550000
ridadr: UN 3261 8/PG 2
HS 번호: 29147000
risk_code: 36/37/38-34-23/25-36
hazard_code: Xi,C,T
safety_code: 26-28-45-36/37/39-27
포장분류: II
위험 등급: 8
F 고인화성물질: 9-19
위험 참고 사항: Corrosive/Lachrymatory
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도1-methyl-2-(4-methylthio)phenyl-4-(4-fluoro)phenylimidazole which was synthesized by condensing N-methyl-4-(methylthio)benzamidine with 2-chloro-4-fluoroacetophenone.

일반 설명2-Chloro-4′-fluoroacetophenone on condensation with N-methyl-4-(methylthio)benzamidine yields 1-methyl-2-(4-methylthio)phenyl-4-(4-fluoro)phenylimidazole.