CAS 1765-93-1 4-Fluorophenylboronic acid (HCID 285645)

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Basic information

CAS: 1765-93-1
Standard SMILES: OB(O)c1ccc(F)cc1
InChIKey: LBUNNMJLXWQQBY-UHFFFAOYSA-N
Molecular formula: C6H6BFO2
Average molar mass: 139.92 g/mol
Monoisotopic mass: 140.04448805

Overview

4-fluorophenylboronic acid is an organofluorine compound. It is functionally related to a phenylboronic acid.

Names & identifiers

Preferred name: 4-Fluorophenylboronic acid
IUPAC: (4-fluorophenyl)boronic acid
English name: 4-Fluorobenzeneboronic acid
Molecular formula: C6H6BFO2
Molecular weight: 139.92

Names & synonyms

4-Fluorophenylboronic acid1765-93-1(4-fluorophenyl)boronic acidp-fluorophenylboronic acidBORONIC ACID, B-(4-FLUOROPHENYL)-(4-FLUOROPHENYL)DIHYDROXYBORONF9BF8EKZ8Rp-fluorobenzeneboronic acid(4-fluorophenyl)dihydroxyboraneP-FLUOROBENZYLBORONIC ACIDNSC-142683CHEBI:48661

Show more names

AC 33410NSC 142683AKOS 91317AKOS BRN-00124-fluoroborateRARECHEM AH PB 0216

DTXSID10301378BENZENEBORONIC ACID, P-FLUORO-B-(4-FLUOROPHENYL)BORONIC ACIDRefChem:523461DTXCID50252512605-778-04-Fluorobenzeneboronic acid(4-fluorophenyl)boranediol

Database identifiers

CAS: 1765-93-1
PubChem CID: 285645
DTXSID: DTXSID10301378
ChEMBL: CHEMBL344890
ChEBI: CHEBI:48661

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 102

Physicochemical properties

Melting point: 262 · 262-265 °C (lit.)
Boiling point: 258.4 · 258.4±42.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Water Solubility: Slightly soluble in water
form: Crystalline or Fluffy Powder
pka: 8.67 · 8.67±0.10(Predicted)
color: Yellow to beige
BRN: 2829653 · 2829653
InChI: InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
InChIKey: LBUNNMJLXWQQBY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C=C1)(O)O
CAS DataBase Reference: 1765 · 1765-93-1(CAS DataBase Reference)
FDA UNII: 9 BF8EKZ8R · F9BF8EKZ8R
NIST Chemistry Reference: 4 · 4-Fluorobenzeneboronic acid(1765-93-1)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.8%): 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 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (86.8%)

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: No
hs_code: 29163990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Fluorobenzeneboronic acid can be used as intermediates of Liquid Crystals and in suzuki reaction.

Uses4-Fluorobenzeneboronic acid was used in the development of effective inhibitors for analog sensitive kinases to study the cellular function of kinases in real time.