2-AMINO-3-(트리플루오로메탄)벤즈산

2-Amino-3-(trifluoromethyl)benzoic acid

HCID 604569CAS 313-12-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1c(C(=O)O)cccc1C(F)(F)F
InChIKey: UNLVJVQEDSDPIN-UHFFFAOYSA-N
분자식: C8H6F3NO2
평균 분자량: 205.13 g/mol
단동위원소 질량: 205.03506309

이름 및 식별자

우선 이름: 2-Amino-3-(trifluoromethyl)benzoic acid
IUPAC: 2-amino-3-(trifluoromethyl)benzoic acid
현지명: 2-AMINO-3-(트리플루오로메탄)벤즈산
영어명: 2-Amino-3-(trifluoromethyl)benzoic acid
분자식: C8H6F3NO2
분자량: 205.13

이름 및 동의어

2-Amino-3-(trifluoromethyl)benzoic acid313-12-2DTXSID10345454RefChem:463838DTXCID00296527625-821-73-Trifluoromethylanthranilic acid2-amino-3-trifluoromethylbenzoic acidMFCD00274210Benzoic acid, 2-amino-3-(trifluoromethyl)-2-Amino-3-(Trifluoromethyl)BenzoicAcid2-amino-3-trifluoromethyl-benzoic acid

이름 더 보기

2-AMINO-3-(트리플루오로메탄)벤즈산2-Amino-3-(trifL2-AMINO-3-(TRIFLUBUTTPARK 22\07-94RARECHEM AL BO 10463-(TRIFLUOROMETHYL)ANTHRANILIC ACID2-Amino-3-trifluoromethyibenzoic acid-Amino-3-(trifluoromethyl)benzoic acidBenzoic acid,2-amino-3-(trifluoromethyl)-2-Amino-3-(trifluoromethyl)benzoicacid98%

SCHEMBL1581672-amino-trifluoromethyl benzoic acidSBB0528403-trifluoromethyl-2-aminobenzoic acidAKOS0050640012-Amino-3-trifluoromethyl benzoic acidAC-3893CS-W009069

데이터베이스 식별자

CAS: 313-12-2
PubChem CID: 604569
DTXSID: DTXSID10345454
EC Number: 625-821-7

물성

구조 계산 물성

XLogP: 2.2
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: 157 · 157-160 °C (lit.)
끓는 점: 296.9 · 296.9±40.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 4.51 · 4.51±0.10(Predicted)
BRN: 2844022 · 2844022
주요 응용: 펩타이드 합성
InChI: 1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey: UNLVJVQEDSDPIN-UHFFFAOYSA-N
SMILES: Nc1c(cccc1C(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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.