4'-Ethyl-3-fluorobiphenyl-4-boronic acid

HCID 53402575CAS 900796-46-5

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Basic information

Standard SMILES: CCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1
InChIKey: XNSDNLHVCQYSOC-UHFFFAOYSA-N
Molecular formula: C14H14BFO2
Average molar mass: 244.07 g/mol
Monoisotopic mass: 244.107088

Names & identifiers

Preferred name: 4'-Ethyl-3-fluorobiphenyl-4-boronic acid
IUPAC: [4-(4-ethylphenyl)-2-fluorophenyl]boronic acid
English name: 4''-ETHYL-3-FLUOROBIPHENYL-4-BORONIC ACID
Molecular formula: C14H14BFO2
Molecular weight: 244.07

Names & synonyms

900796-46-54'-ETHYL-3-FLUOROBIPHENYL-4-BORONIC ACID(4'-Ethyl-3-fluoro-[1,1'-biphenyl]-4-yl)boronic acid4''-ETHYL-3-FLUOROBIPHENYL-4-BORONIC ACID[4-(4-ethylphenyl)-2-fluorophenyl]boronic acidB-(4'-Ethyl-3-fluoro[1,1'-biphenyl]-4-yl)boronic acidstarbld00003074'-Ethyl-3-fluoro-biphenyl-4-boronic acidSCHEMBL1533781DTXSID30695024XNSDNLHVCQYSOC-UHFFFAOYSA-NMFCD10687183

Show more names

4'-Ethyl-3-fluorbiphenyl-4-boronic acid3-Fluoro-4 '- Ethyl-4-biphenylboronic acid4-(4-ethylphenyl)-2-fluorophenyl]boronicaci((4'-ethyl-3-fluoro-[1,1'-biphenyl]-4-yl)boronic3-Fluoro-4'-ethyl[1,1']biphenyl-4-yl-boronic acid3-fluoro-4'-ethyl-(1,1'-biphenyl-4-yl)-boronic acid

4'-ethyl-3-fluoro-4-biphenylboronic acid3-fluoro-4'-ethylbiphenyl-4-ylboronic acid(4'-Ethyl-3-fluoro[1,1'-biphenyl]-4-yl)boronic acidB-(4 inverted exclamation marka-Ethyl-3-fluoro[1,1 inverted exclamation marka-biphenyl]-4-yl)boronic acid

Database identifiers

CAS: 900796-46-5
PubChem CID: 53402575
DTXSID: DTXSID30695024
Nikkaji: J2.469.325B

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 254

Physicochemical properties

Boiling point: 401 · 401.0±55.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
vapor pressure: 0 · 0-0Pa at 20-50℃
form: Solid:crystalline
pka: 8.4 · 8.40±0.58(Predicted)
LogP: 4.3 at · 4.3 at 25℃ and pH3.5
Surface tension: 68.3 mN/m · 68.3mN/m at 21.53mg/L and 20℃
Symbol(GHS): 8 · GHS08,GHS09
Signal word: Warning
Hazard statements: 410 · H410-H373-H400
Precautionary statements: 273 · P273-P391-P501-P273-P391-P501-P260-P314-P501
REACH Registrations: Inactive