CAS 160591-91-3 (4-Chloro-2-fluorophenyl)boronic acid (HCID 4193595)

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Basic information

CAS: 160591-91-3
Standard SMILES: OB(O)c1ccc(Cl)cc1F
InChIKey: YBNDRTRLXPEWKQ-UHFFFAOYSA-N
Molecular formula: C6H5BClFO2
Average molar mass: 174.37 g/mol
Monoisotopic mass: 174.0055157

Names & identifiers

Preferred name: (4-Chloro-2-fluorophenyl)boronic acid
IUPAC: (4-chloro-2-fluorophenyl)boronic acid
English name: 4-Chloro-2-fluorophenylboronic acid
Molecular formula: C6H5BClFO2
Molecular weight: 174.37

Names & synonyms

(4-chloro-2-fluorophenyl)boronic acidRefChem:402595640-199-7160591-91-34-Chloro-2-fluorophenylboronic acid4-Chloro-2-fluorobenzeneboronic acidMFCD02684293BORONIC ACID, B-(4-CHLORO-2-FLUOROPHENYL)-4-Chloro-2-Fluorophenyl-Boronic Acid4-chloro-2-fluoro-phenylboronic acid4-chloro-2-fluorophenyl boronic acid4-chloro-2-fluorobenzene boronic acid

Show more names

AKOS BRN-07171-Borono-4-chloro-2-fluorobenzene4-chloro-2-fluorobenzenboronic acid2-fluoro-4-chlorophenylboronic acid4-Chloro-2-fluorobenzeneboronicacid98%4-Chloro-2-fluorophenylboronic acid，98%4-Chloro-2-fluorobenzeneboronic acid 98%

4-chloro-2-fluorophenylboronic acid (contains varying amounts of anhydride)(4-chloro-2-fluoro-phenyl)boronic AcidBoronic acid, (4-chloro-2-fluorophenyl)-4-Chloro-2-fluorobenzeneboronicacid(4-chloro-2-fluoropheB-(4-CHLORO-2-FLUOROPHENYL)-BORONIC ACIDSCHEMBL385501orb2940213

Database identifiers

CAS: 160591-91-3
PubChem CID: 4193595
DTXSID: DTXSID40400646
EC Number: 640-199-7

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: 248 · 248-250
Boiling point: 289.2 · 289.2±50.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 8.19 · 8.19±0.58(Predicted)
color: White to Light yellow
Water Solubility: Insoluble in water.
InChI: InChI=1S/C6H5BClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey: YBNDRTRLXPEWKQ-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C=C1F)(O)O
CAS DataBase Reference: 160591 · 160591-91-3(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 (16.7%): 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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.