CAS 400-76-0 4-Amino-3-(trifluoromethyl)benzoic acid (HCID 3254286)

기본 정보

CAS: 400-76-0
표준 SMILES: Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
분자식: C8H6F3NO2
평균 분자량: 205.13 g/mol
단동위원소 질량: 205.03506292

이름 및 식별자

우선 이름: 4-Amino-3-(trifluoromethyl)benzoic acid
IUPAC: 4-amino-3-(trifluoromethyl)benzoic acid
현지명: 4-아미노-3-(트리플루오로메틸)벤조산3-트리플루오로메틸-4-아미노벤조산
영어명: 4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid
분자식: C8H6F3NO2
분자량: 205.13

이름 및 동의어

4-amino-3-(trifluoromethyl)benzoic acid400-76-0DTXSID90390689RefChem:97725DTXCID90341550630-042-04-Amino-3-trifluoromethylbenzoic acid4-amino-5-trifluoromethylbenzoic acidMFCD034079604-Amino-3-trifluoromethylbenzioc acid4-Amino-3-trifluoromethyl benzoic acid4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid

이름 더 보기

4-아미노-3-(트리플루오로메틸)벤조산3-트리플루오로메틸-4-아미노벤조산3-Trifluoromethyl-4-AminoBenzoicAcid4-AMino-α,α,α-trifluoro-M-toluic Acid4-Amino-3-(trifluoromethyl)benzoic acid 98%

Benzoic acid, 4-amino-3-(trifluoromethyl)-4-Amino-alpha,alpha,alpha-trifluoro-m-toluic Acid;SCHEMBL498590SCHEMBL29518166CL8104SBB064421AKOS0052552784-amino-3-(trifluoromethyl)benzoicacid

데이터베이스 식별자

CAS: 400-76-0
PubChem CID: 3254286
DTXSID: DTXSID90390689
EC Number: 630-042-0

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 204 · 204-206°C
끓는 점: 319.1 · 319.1±42.0 °C(Predicted)
밀도: 1.489 · 1.489
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨DMSO, 메탄올
산도 계수 (pKa): 4.43 · 4.43±0.10(Predicted)
물리적 상태: 고체
색상: 황백색에서 연한 노란색
InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N)C(C(F)(F)F)=C1

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.