(3,4-dihydro-2H-1-benzopyran-6-yl)boronic acid

• ChemBase ID: 271024
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: B(c1cc2c(OCCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)CCCO2)O
• InChI: InChI=1S/C9H11BO3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6,11-12H,1-2,5H2
• InChIKey: RIBOTMNSYSYOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-6-yl)boronic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-ylboronic acid
• Synonyms: 3,4-dihydro-2H-1-benzopyran-6-ylboranediol

Database IDs

• MDL Number: MFCD12779349
• PubChem SID: 164326934
• PubChem CID: 50990450

CALCULATED PROPERTIES

• Acid pKa: 8.892981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7649252
• LogD (pH = 7.4): 1.7514361
• Log P: 1.7651
• Molar Refractivity: 44.9773 cm^3
• Polarizability: 18.928377 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%