CAS 947533-51-9 [5-(Trifluoromethyl)pyridin-3-yl]boronic acid (HCID 45158900)

기본 정보

CAS: 947533-51-9
표준 SMILES: OB(O)c1cncc(C(F)(F)F)c1
InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N
분자식: C6H5BF3NO2
평균 분자량: 190.92 g/mol
단동위원소 질량: 191.03654346

이름 및 식별자

우선 이름: [5-(Trifluoromethyl)pyridin-3-yl]boronic acid
IUPAC: [5-(trifluoromethyl)-3-pyridinyl]boronic acid
현지명: 5-트리플루오로메틸-피리딘-3-보론산
영어명: 5-Trifluoromethyl-pyridine-3-boronic acid
분자식: C6H5BF3NO2
분자량: 190.92

이름 및 동의어

(5-(Trifluoromethyl)pyridin-3-yl)boronic acid[5-(trifluoromethyl)pyridin-3-yl]boronic acidDTXSID60669793RefChem:551007DTXCID20620542816-370-9947533-51-95-Trifluoromethyl-pyridine-3-boronic acid3-Trifluoromethylpyridine-5-boronic acid5-Trifluoromethylpyridine-3-boronic acidMFCD099520415-(Trifluoromethyl)pyridine-3-boronic acid

이름 더 보기

5-트리플루오로메틸-피리딘-3-보론산5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACI[5-(trifluoromethyl)-3-pyridinyl]boronic acid(5-Trifluoromethylpyridin-3-yl)boronic acid, 95%BP 33117 5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACID

5-(trifluoromethyl)pyridin-3-ylboronic acid[5-(TRIFLUOROMETHYL)-3-PYRIDYL]BORONIC ACID3-TRIFLUOROMETHYL-5-PYRIDYL BORONIC ACID(5-Trifluoromethylpyridin-3-yl)boronic acid3-(trifluoromethyl)pyridine-5-boronic acid3-Borono-5-(trifluoromethyl)pyridineSCHEMBL272665-trifluoromethyl-3-pyridineboric acid

데이터베이스 식별자

CAS: 947533-51-9
PubChem CID: 45158900
DTXSID: DTXSID60669793
EC Number: 816-370-9
Nikkaji: J2.731.960B

물성

구조 계산 물성

극성 표면적: 53.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 300.8 °C · 300.8 °C (decomp)
끓는 점: 299.9 · 299.9±50.0 °C(Predicted)
밀도: 1.44 · 1.44±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 결정성 분말
산도 계수 (pKa): 5.9 · 5.90±0.10(Predicted)
색상: 흰색에서 노란색으로
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N
SMILES: B(C1=CC(C(F)(F)F)=CN=C1)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 29333999

화학 및 산업

상·하류 제품 정보

상류 원료

부틸리튬 보릭산트리이소프로필에스테르 물 3-Bromo-5-(trifluoromethyl)pyridine 노르말헥산 테트라하이드로푸란

공급사80 곳

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]

石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]

화합물 노트

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