CAS 216393-64-5 4-Bromo-2-fluorobenzeneboronic acid (HCID 2773333)

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Basic information

CAS: 216393-64-5
Standard SMILES: OB(O)c1ccc(Br)cc1F
InChIKey: PKZHIIVZRPUZSU-UHFFFAOYSA-N
Molecular formula: C6H5BBrFO2
Average molar mass: 218.82 g/mol
Monoisotopic mass: 217.95500012

Names & identifiers

Preferred name: 4-Bromo-2-fluorobenzeneboronic acid
IUPAC: (4-bromo-2-fluorophenyl)boronic acid
English name: 4-BROMO-2-FLUOROBENZENEBORONIC ACID
Molecular formula: C6H5BBrFO2
Molecular weight: 218.82

Names & synonyms

4-Bromo-2-fluorobenzeneboronic acid216393-64-5DTXSID10378383RefChem:290732DTXCID503294104-Bromo-2-fluorophenylboronic acid(4-bromo-2-fluorophenyl)boronic acidMFCD013181104-Bromo-2-fluorophenyl boronic acid4-Bromo-2-fluorobenzeneboronicacidSCHEMBL3849964-bromo-2-fluoro-phenyl boronic acid

Show more names

RARECHEM AH PB 00541-Borono-4-bromo-2-fluorobenzene4-Bromo-2-fluorobenzeneboronicacid98%B-(4-bromo-2-fluorophenyl)boronic acid4-Bromo-2-fluorobenzeneboronic acid 98%Boronic acid, B-(4-bromo-2-fluorophenyl)-4-Bromo-2-fluorophenylboronic acid - [B1815]

DS-12244SY024487CS-0042069I12620(4-bromo-2-fluoro-phenyl)boronic AcidFT-0617770A815557SCHEMBL30384882

Database identifiers

CAS: 216393-64-5
PubChem CID: 2773333
DTXSID: DTXSID10378383
EC Number: 681-891-9

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 238 · 238-242°C
Boiling point: 310.6 · 310.6±52.0 °C(Predicted)
Density: 1.75 · 1.75±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 8.12 · 8.12±0.58(Predicted)
form: solid
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
InChI: InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey: PKZHIIVZRPUZSU-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Br)C=C1F)(O)O
CAS DataBase Reference: 216393 · 216393-64-5(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

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, 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 5 reports by companies from 2 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

wgk: 3
hs_code: 2931900090
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

UsesIt is a pharmaceutical intermediate. Arylboronic acids undergo cross-coupling with arenediazonium tetrafluoroborates in dioxane or methanol, catalyzed by palladium acetate in the absence of both added base and phosphine ligand.