CAS 871329-52-1 (2-Chloro-3-fluorophenyl)boronic acid (HCID 22309459)

기본 정보

CAS: 871329-52-1
표준 SMILES: OB(O)c1cccc(F)c1Cl
InChIKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N
분자식: C6H5BClFO2
평균 분자량: 174.37 g/mol
단동위원소 질량: 174.0055157

이름 및 식별자

우선 이름: (2-Chloro-3-fluorophenyl)boronic acid
IUPAC: (2-chloro-3-fluorophenyl)boronic acid
현지명: 2-클로로-3-플루오로페닐보론산
영어명: 2-Chloro-3-fluorophenylboronic acid
분자식: C6H5BClFO2
분자량: 174.37

이름 및 동의어

871329-52-1(2-chloro-3-fluorophenyl)boronic acidDTXSID30624591RefChem:205893DTXCID005753442-Chloro-3-fluorophenylboronic acidMFCD073637412-chloro-3-fluorophenyl boronic acid2-CHLORO-3-FLUOROBENZENEBORONIC ACID(2-Chloro-3-fluorophenyl)boronicacid(2-chloro-3-fluoro-phenyl)boronic acidSCHEMBL5308

이름 더 보기

2-클로로-3-플루오로페닐보론산SKL1851-Borono-2-chloro-3-fluorobenzene2-Chloro-3-fluorobenzeneboronicacid95%2-Chloro-3-fluorobenzeneboronicacid98%2-Chloro-3-fluorophenylboronic acid, 97%,Boronic acid, B-(2-chloro-3-fluorophenyl)-(2-Chloro-3-fluorophenyl)boronic acid - [C11182]2-Chloro-3-fluorobenzeneboronic Acid (contains varying amounts of Anhydride)

SCHEMBL29469152TYOGIUGNZOBBHE-UHFFFAOYSA-NSBB0710912-chloro-3-fluoro-phenylboronic acid2-chloro-3-fluoro-benzeneboronic acidAKOS005255508AB30665AC-1249

데이터베이스 식별자

CAS: 871329-52-1
PubChem CID: 22309459
DTXSID: DTXSID30624591
EC Number: 640-475-7

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 80 · 80-84
끓는 점: 313.4 · 313.4±52.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.2 · 7.20±0.58(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C6H5BClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
InChIKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(F)=C1Cl)(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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.