트리플로르메틸-4벤조일클로라이드

4-(Trifluoromethyl)benzoyl chloride

HCID 67607CAS 329-15-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIKey: OXZYBOLWRXENKT-UHFFFAOYSA-N
분자식: C8H4ClF3O
평균 분자량: 208.56 g/mol
단동위원소 질량: 207.99027709

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)benzoyl chloride
IUPAC: 4-(trifluoromethyl)benzoyl chloride
현지명: 트리플로르메틸-4벤조일클로라이드
영어명: alpha,alpha,alpha-Trifluoro-o-toluoyl chloride
분자식: C8H4ClF3O
분자량: 208.57

이름 및 동의어

4-(Trifluoromethyl)benzoyl chloride329-15-7p-(Trifluoromethyl)benzoyl chlorideBenzoyl chloride, 4-(trifluoromethyl)-p-Trifluoromethylbenzoyl chloride4-trifluoromethylbenzoyl chlorideEINECS 206-342-9NSC 88292DTXSID6059817OXZYBOLWRXENKT-UHFFFAOYSA-RefChem:97589DTXCID2038603

이름 더 보기

4-(트라이플루오로메틸)벤조일클로라이드트리플로르메틸-4벤조일클로라이드4-(트라이플루오로메틸)벤조일 클로라이드SKL744PTF-BOCSKL1276RSYY（Avanafil)-60TIMTEC-BB SBB003467α,α,α-Trifluor-p-toluoylchlorid4-(TRIFLUOROMETHYL)BENZOYL CHLα,α,α-Trifluoro-o-toluoylchloride

InChI=1/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4HOXZYBOLWRXENKT-UHFFFAOYSA-N4-(Trifluoromethyl)benzoylchloridealpha,alpha,alpha-Trifluoro-p-toluoyl chlorideMFCD00000694p-Trifluoromethyl benzoic acid chloride4-Trifluoromethyl-benzoyl chlorideNSC-88292

데이터베이스 식별자

CAS: 329-15-7
PubChem CID: 67607
DTXSID: DTXSID6059817
UNII: ZHG77DS3BT
EC Number: 206-342-9
Nikkaji: J193.755C

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 194

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: -3 °C · -3°C
끓는 점: 188 · 188-190 °C(lit.)
밀도: 1.404 g/mL · 1.404 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.476(lit.)
인화점: 173 °F · 173 °F
저장 조건: 2 · Inert atmosphere,2-8°C
물리적 상태: 액체
Specific Gravity: 1.404 · 1.404
색상: 무색~황색으로 투명함
수용성: 물에서 분해되다
BRN: 391282 · 391282
InChI: 1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
InChIKey: OXZYBOLWRXENKT-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(cc1)C(Cl)=O
NIST: 4 · 4-(Trifluoromethyl)benzoyl chloride(329-15-7)
EPA: 4 · Benzoyl chloride, 4-(trifluoromethyl)- (329-15-7)

화학적 성질

clear colourless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
HS 번호: 29163900
risk_code: 34-29
hazard_code: C
safety_code: 26-36/37/39-45-8
포장분류: II
위험 등급: 8
F 고인화성물질: 10-19-21
위험 참고 사항: Corrosive/Lachrymatory
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoyl chloride, 4-(trifluoromethyl)-: INACTIVE

응용 분야

용도4-(Trifluoromethyl)benzoyl chloride is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.

일반 설명4-(Trifluoromethyl)benzoyl chloride undergoes microwave-promoted Suzuki-type coupling reaction with phenylboronic acid to yield 4-(trifluoromethyl)benzophenone.