(2,5-Difluorophenyl)boronic acid

HCID 2734335

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 193353-34-3
표준 SMILES: OB(O)c1cc(F)ccc1F
InChIKey: KTOJGSDLJNUAEP-UHFFFAOYSA-N
분자식: C6H5BF2O2
평균 분자량: 157.91 g/mol
단동위원소 질량: 158.03506624

이름 및 식별자

우선 이름: (2,5-Difluorophenyl)boronic acid
IUPAC: (2,5-difluorophenyl)boronic acid
영어명: 2,5-Difluorophenylboronic acid
분자식: C6H5BF2O2
분자량: 157.91

이름 및 동의어

(2,5-difluorophenyl)boronic AcidRefChem:394632675-650-72,5-Difluorophenylboronic acid193353-34-32,5-Difluorobenzeneboronic AcidMFCD0186317125-Difluorophenylboronic acidBORONIC ACID, (2,5-DIFLUOROPHENYL)-2,5-difluoro phenylboronic acid(2,5-difluorophenyl)boronicAcidDTXSID10370226

이름 더 보기

CAS:193353-34-3RARECHEM AH PB 0165(2,5-Difluorophenyl)2,5-DIFLUOROPHENYLBO5-Difluorophenylboronic acid2,5-Diflurorbenzene boronic acid

AKOS000285052DS-0468HY-328842,5-DifluorophenylboronicacidSCHEMBL4963AKOS BRN-03012,5-fluorobenzene boronic acidorb2940126

데이터베이스 식별자

CAS: 193353-34-3
PubChem CID: 2734335
DTXSID: DTXSID10370226
EC Number: 675-650-7
Nikkaji: J1.937.952C

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: 105 · 105-110 °C (lit.)
끓는 점: 271.3 · 271.3±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): 7.29 · 7.29±0.58(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 노란색
BRN: 8833254 · 8833254
InChI: InChI=1S/C6H5BF2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKey: KTOJGSDLJNUAEP-UHFFFAOYSA-N
SMILES: B(C1=CC(F)=CC=C1F)(O)O

화학적 성질

white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 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. 4 (12.5%)

안전 데이터

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

화학 및 산업

응용 분야

용도2,5-Difluorophenylboronic acid is a useful reagent for the preparation of potent and selective sphingosine phosphate receptor antagonists that functions as therapeutic agents for the treatment of influenza infections.