Methyl 4-(trifluoromethyl)benzoate

HCID 520447CAS 2967-66-0

기본 정보

표준 SMILES: COC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VAZWXPJOOFSNLB-UHFFFAOYSA-N
분자식: C9H7F3O2
평균 분자량: 204.15 g/mol
단동위원소 질량: 204.03981412

이름 및 식별자

우선 이름: Methyl 4-(trifluoromethyl)benzoate
IUPAC: methyl 4-(trifluoromethyl)benzoate
영어명: Methyl 4-trifluoromethylbenzoate
분자식: C9H7F3O2
분자량: 204.15

이름 및 동의어

Methyl 4-(trifluoromethyl)benzoate2967-66-0DTXSID60334353RefChem:816093DTXCID70285443627-634-6Methyl 4-trifluoromethylbenzoateBenzoic acid, 4-(trifluoromethyl)-, methyl estermethyl-4-(trifluoromethyl)benzoateMFCD000423244-(Trifluoromethyl)benzoic Acid Methyl EsterSCHEMBL385370

이름 더 보기

RARECHEM AL BF 0111Methyl 4-trifluorome4-Trifluoromethylbenzoate methylMethyl 4-(Trifluoromethyl)BenoateMETHYL P-(TRIFLUOROMETHYL)BENZOATEMethyl-4-(trifluoroMethyl)benzonateMethyl4-(trifluoromethyl)benzoate98%Methyl4-(Trifluoromethyl)benzoate>n-Methyl-4-(Trifluoromethyl) Benzoate

4-trifluoromethyl-benzoic acid methyl estermethyl p-trifluoromethylbenzoateMethyl alpha,alpha,alpha-Trifluoro-p-toluateMethyl-4-trifluoromethylbenzoate3-CF3-C6H4-COOCH3AKOS005259455PS-8144EN300-28647

데이터베이스 식별자

CAS: 2967-66-0
PubChem CID: 520447
DTXSID: DTXSID60334353
ChEMBL: CHEMBL4637256
UNII: 7N7Z9DHH5P
EC Number: 627-634-6
Nikkaji: J356.904G

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 205

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 13 · 13-14 °C (lit.)
끓는 점: 94 · 94-95 °C/21 mmHg (lit.)
밀도: 1.268 g/mL · 1.268 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.451(lit.)
인화점: 180 °F · 180 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
Specific Gravity: 1.268 · 1.268
색상: 투명한 무색~매우 연한 노란색
BRN: 1963288 · 1963288
InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
InChIKey: VAZWXPJOOFSNLB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C(F)(F)F)C=C1
NIST: 3 · 3-CF3-C6H4-COOCH3(2967-66-0)

화학적 성질

clear colorless to very pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

일반 설명Methyl 4-(trifluoromethyl)benzoate is an ester. The reduction of methyl (4-trifluoromethyl)benzoate catalyzed by MoO2Cl2 was reported.

상·하류 제품 정보

하류 제품

5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone

공급사50 곳

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