CAS 61500-87-6 Methyl 2-Amino-4-(trifluoromethyl)benzoate (HCID 12601886)

기본 정보

CAS: 61500-87-6
표준 SMILES: COC(=O)c1ccc(C(F)(F)F)cc1N
InChIKey: DZICUHOFOOPVFM-UHFFFAOYSA-N
분자식: C9H8F3NO2
평균 분자량: 219.16 g/mol
단동위원소 질량: 219.05071316

이름 및 식별자

우선 이름: Methyl 2-Amino-4-(trifluoromethyl)benzoate
IUPAC: methyl 2-amino-4-(trifluoromethyl)benzoate
현지명: 2-아미노-4-트리플루오로메틸-벤조익산메틸에스테르
영어명: 2-Amino-4-trifluoromethyl-benzoic acid methyl ester
분자식: C9H8F3NO2
분자량: 219.16

이름 및 동의어

methyl 2-amino-4-(trifluoromethyl)benzoate61500-87-6DTXSID90504027RefChem:157286DTXCID50454837820-609-2MFCD085439392-AMINO-4-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTERSCHEMBL1451351CHEMBL50857312-amino-4-(trifluoromethyl)benzoic acid methyl esterCK1200

이름 더 보기

2-아미노-4-트리플루오로메틸-벤조익산메틸에스테르2-amino-4-(trifluoromethyl)benzoateMethyl 2-aMino-3-chloro-5-trifluoroMethoxybenzoate2-Amino-4-trifluoromethyl-benzoic acid methyl ester 97%Benzoic acid, 2-aMino-4-(trifluoroMethyl)-, Methyl ester

AKOS015920016CS-W022798Methyl 2-amino-4-trifluoromethylbenzoateSY022970methyl 2-amino-4-trifluoromethyl-benzoateM29052-amino-4-trifluoromethylbenzoic acid methyl esterZ415061492

데이터베이스 식별자

CAS: 61500-87-6
PubChem CID: 12601886
DTXSID: DTXSID90504027
ChEMBL: CHEMBL5085731
EC Number: 820-609-2

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 242

물리화학적 성질

녹는점: 65 · 65-68 °C(Solv: ethanol (64-17-5); water (7732-18-5))
끓는 점: 267.5 · 267.5±40.0 °C(Predicted)
밀도: 1.343 · 1.343±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1.06 · 1.06±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
InChIKey: DZICUHOFOOPVFM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C(F)(F)F)C=C1N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.