3-트리플루오로메틸벤조산 메틸

Methyl 3-(trifluoromethyl)benzoate

HCID 520213CAS 2557-13-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(C(F)(F)F)c1
InChIKey: QQHNNQCWKYFNAC-UHFFFAOYSA-N
분자식: C9H7F3O2
평균 분자량: 204.15 g/mol
단동위원소 질량: 204.03981412

이름 및 식별자

우선 이름: Methyl 3-(trifluoromethyl)benzoate
IUPAC: methyl 3-(trifluoromethyl)benzoate
현지명: 3-트리플루오로메틸벤조산 메틸
영어명: Methyl 3-(trifluoromethyl)benzoate
분자식: C9H7F3O2
분자량: 204.15

이름 및 동의어

Methyl 3-(trifluoromethyl)benzoate2557-13-3methyl m-trifluoromethylbenzoateBenzoic acid, 3-(trifluoromethyl)-, methyl esterMethyl, 3-trifluoromethylbenzoateX4KFZ8W2X23-trifluoromethylbenzoic acid methyl esterDTXSID10334282m-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl esterM-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, METHYL ESTERRefChem:815082DTXCID20285372

이름 더 보기

3-트리플루오로메틸벤조산메틸TrifluoroMethyl benzoateTIMTEC-BB SBB007893RARECHEM AL BF 0072Methyl 3-(trifluoromM-CARBOMETHOXYBENZOTRIFLUORIDEMethyl3-(trifluoromethyl)benzene3-Trifluoromethylbenzoate methylMETHYL M-(TRIFLUOROMETHYL)BENZOATE

457-830-5607-745-6Methyl 3-trifluoromethylbenzoate3-carbomethoxybenzotrifluoridemethyl3-(trifluoromethyl)benzoate3-(Trifluoromethyl)benzoic Acid Methyl Estermethyl-3-(trifluoromethyl)benzoateMFCD00043543

데이터베이스 식별자

CAS: 2557-13-3
PubChem CID: 520213
DTXSID: DTXSID10334282
UNII: X4KFZ8W2X2
EC Number: 457-830-5、607-745-6
Nikkaji: J461.265E

물성

구조 계산 물성

XLogP: 3.3
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: 213

실험 및 물리화학적 성질

PFAS · 2건

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 93 · 93-95 °C20 mm Hg(lit.)
밀도: 1.295 g/mL · 1.295 g/mL at 25 °C(lit.)
증기압: 0.002 · 0.002-0.023Pa at 20-50℃
굴절률: 20 · n20/D 1.453(lit.)
인화점: 105 °F · 105 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
Specific Gravity: 1.295 · 1.295
BRN: 1963428 · 1963428
LogP: 3 at · 3 at 22℃ and pH4-10
NIST: 4 · 4-CF3-C6H4-COOCH3(2557-13-3)

화학적 성질

CLEAR SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.