3,4-Difluorobenzeneboronic acid

HCID 2734337CAS 168267-41-2

기본 정보

표준 SMILES: OB(O)c1ccc(F)c(F)c1
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
분자식: C6H5BF2O2
평균 분자량: 157.91 g/mol
단동위원소 질량: 158.03506624

이름 및 식별자

우선 이름: 3,4-Difluorobenzeneboronic acid
IUPAC: (3,4-difluorophenyl)boronic acid
영어명: 3,4-Difluorophenylboronic acid
분자식: C6H5BF2O2
분자량: 157.91

이름 및 동의어

(3,4-difluorophenyl)boronic acid3,4-Difluorobenzeneboronic acidRefChem:486031605-510-23,4-Difluorophenylboronic acid168267-41-2BORONIC ACID, B-(3,4-DIFLUOROPHENYL)-MFCD008074053,4-difluoro phenylboronic acid3,4-difluorophenyl boronic acid(3,4-Difluorophenyl)BoranediolBORONIC ACID, (3,4-DIFLUOROPHENYL)-

이름 더 보기

AKOS BRN-00903,4-difluoroborateRARECHEM AH PB 01693,4-Difluorophenylbo3,4 difluoroboronic acid3,4-Difluorophenylboric acid3,4-DIFLUOROPHENYLBORNIC ACID3.4-Difloromethylboronic acid

FQ7Y3ML2K63,4-Difluorobenylboronic acid3,4-difluorphenylboronic acidSCHEMBL1288933,4-diflurophenyl boronic acidorb2940125(3,4-difluorophenyl)boronicacid3,4-di-fluorophenylboronic acid

데이터베이스 식별자

CAS: 168267-41-2
PubChem CID: 2734337
DTXSID: DTXSID30370228
UNII: FQ7Y3ML2K6
EC Number: 605-510-2
Nikkaji: J1.349.725G

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 134

물리화학적 성질

녹는점: 305 · 305-310 °C (lit.)
끓는 점: 265.4 · 265.4±50.0 °C(Predicted)
밀도: 1.35 · 1.35±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.59 · 7.59±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
BRN: 7369788 · 7369788
InChI: InChI=1S/C6H5BF2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C(F)=C1)(O)O

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.

Warning

H302 (20%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,4-Difluorophenylboronic Acid is used as a building block in the synthesis of several organic compounds including that of substituted 6-phenylpurine bases and nucleosides via Suzuki-Miyaura cross-coupling reactions which show significant cytostatic activity in CCRF-CEM, HeLa, and L1210 cell lines. It is also used in the preparation of a potent cell penetrant Legumain inhibitor, 10t.