[3-fluoro-4-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32803
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: c1(cc(c(cc1)C(=O)OC)F)B(O)O
• Canonical SMILES: COC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
• InChIKey: YZYGXFXSMDUXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: Methyl 4-borono-2-fluorobenzoate; 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid; 3-Fluoro-4-methoxycarbonylphenylboronic acid

Database IDs

• CAS Number: 505083-04-5
• MDL Number: MFCD04115665
• PubChem SID: 160996110
• PubChem CID: 2782818

CALCULATED PROPERTIES

• Acid pKa: 8.3803625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9263314
• LogD (pH = 7.4): 1.8839045
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.744888 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%