CAS 1093407-58-9 2-(Trifluoromethyl)pyridine-4-boronic acid (HCID 45158880)

기본 정보

CAS: 1093407-58-9
표준 SMILES: OB(O)c1ccnc(C(F)(F)F)c1
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
분자식: C6H5BF3NO2
평균 분자량: 190.92 g/mol
단동위원소 질량: 191.03654346

이름 및 식별자

우선 이름: 2-(Trifluoromethyl)pyridine-4-boronic acid
IUPAC: [2-(trifluoromethyl)-4-pyridinyl]boronic acid
현지명: 2-(트리플루오로메틸)피리딘-4-보론산
영어명: 2-(Trifluoromethyl)pyridine-4-boronic acid
분자식: C6H5BF3NO2
분자량: 190.92

이름 및 동의어

2-(Trifluoromethyl)pyridine-4-boronic acidRefChem:462593687-913-31093407-58-9(2-(Trifluoromethyl)pyridin-4-yl)boronic acid2-(trifluoromethyl)pyridin-4-ylboronic acid[2-(trifluoromethyl)pyridin-4-yl]boronic acidMFCD116165222-Trifluoromethyl-pyridine-4-boronic acid[2-(TRIFLUOROMETHYL)-4-PYRIDYL]BORONIC ACID2-(Trifluoromethyl)pyridin-4-yl-4-boronic acidSCHEMBL454134

이름 더 보기

2-(트리플루오로메틸)피리딘-4-보론산4-Borono-2-(trifluoromethyl)pyridine2-Trifluoromethyl-4-pyridineboronic acid2-(Trifluoromethyl)-4-pyridylboronic acid2-(Trifluoromethyl)pyridine-4-boronicacid96%2-(Trifluoromethyl)pyridine-4-boronic acid 96%Boronic acid, B-[2-(trifluoromethyl)-4-pyridinyl]-(2-(Trifluoromethyl)pyridin-4-yl)boronic acid (contains varying amounts of Anhydride)

SCHEMBL29526015DTXSID30669780SBB091209AKOS006283519AB64438PS-9512SY025032DB-059886

데이터베이스 식별자

CAS: 1093407-58-9
PubChem CID: 45158880
DTXSID: DTXSID30669780
EC Number: 687-913-3

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

끓는 점: 285 ℃ · 285℃
밀도: 1.44 · 1.44
인화점: 126 ℃ · 126℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
산도 계수 (pKa): 6.56 · 6.56±0.10(Predicted)
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
SMILES: B(C1C=CN=C(C(F)(F)F)C=1)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (25%)

안전 데이터

wgk: WGK 3
ridadr: UN2811
HS 번호: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2-(Trifluoromethyl)pyridine-4-boronic Acid is a useful intermediate in the preparation of 3,5-Diaryl-2-aminopyridines as a novel class of orally active antimalarials.