(2-fluoro-3-methylphenyl)boronic acid

• ChemBase ID: 99412
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: B(c1c(c(ccc1)C)F)(O)O
• Canonical SMILES: OB(c1cccc(c1F)C)O
• InChI: InChI=1S/C7H8BFO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,10-11H,1H3
• InChIKey: VEHQHYJZLSODOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-methylphenylboronic acid
• Synonyms: 2-Fluoro-3-methylbenzeneboronic acid; 2-FLUORO-3-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 762287-58-1
• MDL Number: MFCD06409950
• PubChem SID: 162085680
• PubChem CID: 16414173

CALCULATED PROPERTIES

• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.986206 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.220552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.245679
• LogD (pH = 7.4): 2.185659
• Log P: 2.2465

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%