3-(Trifluoromethyl)isonicotinic acid

HCID 25210500

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기본 정보

CAS: 590371-38-3
표준 SMILES: O=C(O)c1ccncc1C(F)(F)F
InChIKey: FBOSFEOQEZQFOC-UHFFFAOYSA-N
분자식: C7H4F3NO2
평균 분자량: 191.11 g/mol
단동위원소 질량: 191.01941303

이름 및 식별자

우선 이름: 3-(Trifluoromethyl)isonicotinic acid
IUPAC: 3-(trifluoromethyl)pyridine-4-carboxylic acid
영어명: 3-(TRIFLUOROMETHYL)ISONICOTINIC ACID
분자식: C7H4F3NO2
분자량: 191.11

이름 및 동의어

3-(Trifluoromethyl)isonicotinic acidRefChem:496401639-368-8590371-38-33-(trifluoromethyl)pyridine-4-carboxylic acidMFCD082349403-Trifluoromethyl-isonicotinic acid4-PYRIDINECARBOXYLIC ACID, 3-(TRIFLUOROMETHYL)-3-(trifluoromethyl)-4-pyridinecarboxylic acidSCHEMBL115907SCHEMBL300170343-trifluoromethylisonicotinic acid

이름 더 보기

3-(Trifluoromethyl)IsonicotinicAci3-(Trifluoromethyl)isonicotinicacid99%3-(Trifluoromethyl)isonicotinic acid 99%3-((trifluoromethyl))-pyridin-4-carboxylic acid3-(TRIFLUOROMETHYL)ISONICOTINIC ACID ISO 9001：2015 REACH3-(Trifluoromethyl)pyridine-4-carboxylic acid, 4-Carboxy-3-(trifluoromethyl)pyridine

DTXSID006490993-trifluoromethyl isonicotinic acidSBB065266AKOS005063540AB43706CS-W019443GE-0239AC-25223

데이터베이스 식별자

CAS: 590371-38-3
PubChem CID: 25210500
DTXSID: DTXSID00649099
EC Number: 639-368-8
Nikkaji: J2.008.069H

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: 205 · 205-207 °C (decomp)(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
끓는 점: 352.3 · 352.3±42.0 °C(Predicted)
밀도: 1.484 · 1.484±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 2.4 · 2.40±0.36(Predicted)

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.