CAS 168267-41-2 3,4-Difluorobenzeneboronic acid (HCID 2734337)

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Basic information

CAS: 168267-41-2
Standard SMILES: OB(O)c1ccc(F)c(F)c1
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
Molecular formula: C6H5BF2O2
Average molar mass: 157.91 g/mol
Monoisotopic mass: 158.03506624

Names & identifiers

Preferred name: 3,4-Difluorobenzeneboronic acid
IUPAC: (3,4-difluorophenyl)boronic acid
English name: 3,4-Difluorophenylboronic acid
Molecular formula: C6H5BF2O2
Molecular weight: 157.91

Names & synonyms

(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)-

Show more names

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

Database identifiers

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

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 305 · 305-310 °C (lit.)
Boiling point: 265.4 · 265.4±50.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 7.59 · 7.59±0.10(Predicted)
form: Powder
color: White
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
CAS DataBase Reference: 168267 · 168267-41-2(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 37/39-26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

Usessuzuki reaction

Uses3,4-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.

UsesIntermediates of Liquid Crystals