CAS 231291-22-8 6-(Trifluoromethyl)nicotinic acid (HCID 2777551)

기본 정보

CAS: 231291-22-8
표준 SMILES: O=C(O)c1ccc(C(F)(F)F)nc1
InChIKey: JNYLMODTPLSLIF-UHFFFAOYSA-N
분자식: C7H4F3NO2
평균 분자량: 191.11 g/mol
단동위원소 질량: 191.01941303

이름 및 식별자

우선 이름: 6-(Trifluoromethyl)nicotinic acid
IUPAC: 6-(trifluoromethyl)pyridine-3-carboxylic acid
현지명: 6-(트리플루오로메틸)피리딘-3-카복실산
영어명: 6-(Trifluoromethyl)nicotinic acid
분자식: C7H4F3NO2
분자량: 191.11

이름 및 동의어

6-(Trifluoromethyl)nicotinic acid231291-22-86-Trifluoromethylnicotinic acidDTXSID20380558RefChem:539985DTXCID60331584624-411-56-(Trifluoromethyl)pyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-MFCD007924302-Trifluoromethyl-5-pyridinecarboxylic acid2-(trifluoromethyl)pyridine-5-carboxylic acid

이름 더 보기

6-(트리플루오로메틸)피리딘-3-카복실산3,5-Dichloropyrazine-2-carboxylic acid6-(TrifL6-TrifluoromethylRARECHEM AL BO 10016-(TRIFLUOROMETHYL)PYRIDI6-Trifluoromethylnicotic acidTRIFLUOROMETHYL NICOTINIC ACID6-(TRIFLUROMETHYL)NICOTINICACID6- threefluorine Methylnicotinate

6-trifluoromethyl nicotinic acid6-trifluormethylnicotinic acidSCHEMBL1862136-(Trifluoromethyl)-3-pyridinecarboxylic AcidAKOS000117978AC-2460NCGC00336474-01AB01330972-02

데이터베이스 식별자

CAS: 231291-22-8
PubChem CID: 2777551
DTXSID: DTXSID20380558
EC Number: 624-411-5
Nikkaji: J2.008.066C

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 193 · 193-197 °C(lit.)
끓는 점: 259.3 · 259.3±40.0 °C(Predicted)
밀도: 1.484 · 1.484±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 아세토니트릴(약간), 메탄올(약간)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 2.96 · 2.96±0.10(Predicted)
색상: 페일베이지부터 라이트브라운까지
InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
InChIKey: JNYLMODTPLSLIF-UHFFFAOYSA-N
SMILES: C1=NC(C(F)(F)F)=CC=C1C(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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.