3-Amino-4-(trifluoromethyl)benzoic acid

HCID 642651CAS 125483-00-3

기본 정보

표준 SMILES: Nc1cc(C(=O)O)ccc1C(F)(F)F
InChIKey: RVYKHFGOJJKVNB-UHFFFAOYSA-N
분자식: C8H6F3NO2
평균 분자량: 205.13 g/mol

이름 및 식별자

우선 이름: 3-Amino-4-(trifluoromethyl)benzoic acid
IUPAC: 3-amino-4-(trifluoromethyl)benzoic acid
영어명: 3-Amino-4-(trifluoromethyl)benzoic acid
분자식: C8H6F3NO2
분자량: 205.13

이름 및 동의어

3-amino-4-(trifluoromethyl)benzoic acid125483-00-3benzoic acid, 3-amino-4-(trifluoromethyl)-RefChem:497230630-206-1InChI=1/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,144857-33-4MFCD077843073-Amino-4-trifluoromethylbenzoic acid3-amino-4-trifluoromethyl-benzoic acid3-Amino-4-(trifluoromethyl)benzoicacidSCHEMBL403027

이름 더 보기

3-Amino-4-(trifluoromethyl)benzoicacid98%3-Amino-4-(trifluoromethyl)benzoic acid 98%Benzoic acid, 3-amino-4-(trifluoromethyl)- (9CI)3-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID USP/EP/BP5-Carboxy-2-(trifluoromethyl)aniline, 2-Amino-4-carboxybenzotrifluoride

SCHEMBL29835211CL8064SBB052700AKOS015854611AC-3895CS-W018904SB34884SB77582

데이터베이스 식별자

CAS: 125483-00-3
PubChem CID: 642651
EC Number: 630-206-1

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: 203 · 203-205°C
끓는 점: 325.4 · 325.4±42.0 °C(Predicted)
밀도: 1.489 · 1.489
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 가루
산도 계수 (pKa): 3.85 · 3.85±0.10(Predicted)
색상: Off white to cream
InChI: 1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,14)
InChIKey: RVYKHFGOJJKVNB-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1C(F)(F)F)C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (96.9%): 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 32 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.