(3-fluoro-5-methoxyphenyl)boronic acid

• ChemBase ID: 32807
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: c1(cc(cc(c1)OC)F)B(O)O
• Canonical SMILES: COc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
• InChIKey: MQFKLCWETPKBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-5-methoxyphenylboronic acid
• Synonyms: 3-Fluoro-5-methoxyphenylboronic acid; 3-Fluoro-5-methoxybenzeneboronic acid 98%

Database IDs

• CAS Number: 609807-25-2
• MDL Number: MFCD07363780
• PubChem SID: 160996114
• PubChem CID: 2763243

CALCULATED PROPERTIES

• Acid pKa: 8.492313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5261606
• LogD (pH = 7.4): 1.49301
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.783079 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%