2,6-Difluorophenylboronic acid

HCID 2734336CAS 162101-25-9

기본 정보

표준 SMILES: OB(O)c1c(F)cccc1F
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
분자식: C6H5BF2O2
평균 분자량: 157.91 g/mol
단동위원소 질량: 158.03506624

이름 및 식별자

우선 이름: 2,6-Difluorophenylboronic acid
IUPAC: (2,6-difluorophenyl)boronic acid
영어명: 2,6-Difluorophenylboronic acid
분자식: C6H5BF2O2
분자량: 157.91

이름 및 동의어

2,6-Difluorophenylboronic acid162101-25-9diorthofluorophenylboronic acidDTXSID70370227RefChem:83239DTXCID60321263627-874-12,6-Difluorobenzeneboronic Acid(2,6-difluorophenyl)boronic AcidMFCD00792436BORONIC ACID, B-(2,6-DIFLUOROPHENYL)-(2,6-Difluorophenyl)Boranediol

이름 더 보기

2,6-DIMETHOXYBENZENEBORONIC ACID2,6-DifluorophenylboronicAKOS BRN-0146AKOS BRN-0261CAS:162101-25-9CHEMBRDG-BB 3200972RARECHEM AH PB 0108TIMTEC-BB SBB003736RARECHEM AH PB 01642,6-Difluorophenylbo

BORONIC ACID, (2,6-DIFLUOROPHENYL)-AL4DP6E9LF2,6-Difluorophenylboronicacid2,6-Difluorobenylboronic acidSCHEMBL1469882,6 difluorophenylboronic acidorb29400052,6 difluorophenyl boronic acid

데이터베이스 식별자

CAS: 162101-25-9
PubChem CID: 2734336
DTXSID: DTXSID70370227
UNII: AL4DP6E9LF
EC Number: 627-874-1
Nikkaji: J1.349.726E

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: 124

물리화학적 성질

녹는점: 147 · 147-149 °C (lit.)
끓는 점: 260.1 · 260.1±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 용해됩니다.
물리적 상태: 고체
산도 계수 (pKa): 8.12 · 8.12±0.58(Predicted)
색상: 흰색에서 거의 흰색
BRN: 8545931 · 8545931
InChI: InChI=1S/C6H5BF2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
SMILES: B(C1=C(F)C=CC=C1F)(O)O

화학적 성질

White to off-white crystalline powder

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2,6-Difluorophenylboronic acid can be used:As a substrate in the model reaction of Suzuki–Miyaura coupling with4-chloro-3-methylanisole.To prepare 4-bromo-2,3′,5′,6-tetrafluorobiphenyl, a key intermediate for the synthesis of 2,6-difluorinated oligophenyls applicable in organic semiconductors.To prepare ethyl 4-(2,6-difluorophenyl)nicotinate, a key intermediate for the synthesis of 4-phenyl pyridine based potent TGR5 agonists.