3-Amino-5-(trifluoromethyl)benzoic acid

HCID 609556CAS 328-68-7

기본 정보

표준 SMILES: Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: WBTHOSZMTIPJLR-UHFFFAOYSA-N
분자식: C8H6F3NO2
평균 분자량: 205.13 g/mol
단동위원소 질량: 205.03506309

이름 및 식별자

우선 이름: 3-Amino-5-(trifluoromethyl)benzoic acid
IUPAC: 3-amino-5-(trifluoromethyl)benzoic acid
영어명: 3-Amino-5-(trifluoromethyl)benzoic acid
분자식: C8H6F3NO2
분자량: 205.13

이름 및 동의어

3-Amino-5-(trifluoromethyl)benzoic acid328-68-7DTXSID30346089RefChem:92921DTXCID70297162624-414-1MFCD002366413-Amino-5-(trifluoromethyl)benzoicacidCK2233AKOS005216893AB05399SY057145

이름 더 보기

BUTTPARK 25\01-233-Amino-5-(trifluoromethyl)benzoicacid97%3-Amino-5-(trifluoromethyl)benzoic acid 97%3-Amino-5-(trifluoromethyl)benzoic Acid >3-Amino-5-(trifluoromethyl)benzoic acid USP/EP/BP3-Amino-5-carboxybenzotrifluoride, 3-Carboxy-5-(trifluoromethyl)aniline

3-Amino-5-(trifluoromethyl)-benzoic acidEN300-52979Z7644732523-Amino-5-(trifluoroemthyl)benzoic acid3-Amino-5-trifluoromethylbenzoic acidBenzoic acid, 3-amino-5-(trifluoromethyl)-AM82988BB 0257433

데이터베이스 식별자

CAS: 328-68-7
PubChem CID: 609556
DTXSID: DTXSID30346089
ChEMBL: CHEMBL4991837
EC Number: 624-414-1
Nikkaji: J2.977.455B

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: 141 · 141-146 °C(lit.)
끓는 점: 331.9 · 331.9±42.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.93 · 3.93±0.10(Predicted)
색상: Light yellow to Yellow to Orange
주요 응용: 펩타이드 합성
InChI: 1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
InChIKey: WBTHOSZMTIPJLR-UHFFFAOYSA-N
SMILES: Nc1cc(cc(c1)C(F)(F)F)C(O)=O

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