2-Chloro-5-(trifluoromethyl)nicotinic acid

HCID 12140227

노트 반응

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기본 정보

CAS: 505084-59-3
표준 SMILES: O=C(O)c1cc(C(F)(F)F)cnc1Cl
InChIKey: RMSKYTKOFDQVEL-UHFFFAOYSA-N
분자식: C7H3ClF3NO2
평균 분자량: 225.55 g/mol
단동위원소 질량: 224.9804405

이름 및 식별자

우선 이름: 2-Chloro-5-(trifluoromethyl)nicotinic acid
IUPAC: 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
영어명: 2-Chloro-5-(trifluoromethyl)-3-pyridinecarboxylic acid
분자식: C7H3ClF3NO2
분자량: 225.55

이름 및 동의어

2-Chloro-5-(trifluoromethyl)nicotinic acidRefChem:469267684-460-3505084-59-32-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid2-chloro-5-(trifluoromethyl)-3-pyridinecarboxylic acidMFCD087413532-Chloro-5-trifluoromethyl-nicotinic acid2-chloro-5-trifluoromethylnicotinic acid3-PYRIDINECARBOXYLIC ACID, 2-CHLORO-5-(TRIFLUOROMETHYL)-2-Chloro-5-(trifluoromethyl)nicotinicAcidorb3030763

이름 더 보기

2-Chloro-5-(trifluoromethyl)nicotinicacid,97%2-Chloro-5-(trifluoromethyl)nicotinic acid 98%2-Chloro-5-(Trifluoromethyl)-3-PyridinecarboxylicAci2-Chloro-5-(trifluoromethyl)-3-pyridinecarboxylic acid ISO 9001：2015 REACH2-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid, 3-Carboxy-2-chloro-5-(trifluoromethyl)pyridine

SCHEMBL1585179SCHEMBL29799010DTXSID90478375Fr13406SBB052862AKOS005255973AB48756CS-W008174

데이터베이스 식별자

CAS: 505084-59-3
PubChem CID: 12140227
DTXSID: DTXSID90478375
EC Number: 684-460-3
Nikkaji: J2.126.893C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 233

물리화학적 성질

녹는점: 281 ℃ · 281℃
끓는 점: 301.5 · 301.5±42.0 °C(Predicted)
밀도: 1.603 · 1.603±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 1.57 · 1.57±0.25(Predicted)
물리적 상태: 고체
InChI: InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey: RMSKYTKOFDQVEL-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C(F)(F)F)C=C1C(O)=O

안전 및 규제

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2933399990
risk_code: 22-36/37/38-25
hazard_code: Xi,Xn,T
safety_code: 22-26-36/37/39-45
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects