3-methyl-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 249225
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12C(C(COc1cccc2)C)O
• Canonical SMILES: CC1COc2c(C1O)cccc2
• InChI: InChI=1S/C10H12O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-5,7,10-11H,6H2,1H3
• InChIKey: PKGYKTZZIIPJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: 3-methyl-3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: 3-methyl-3,4-dihydro-2H-1-benzopyran-4-ol

Database IDs

• MDL Number: MFCD18432182
• PubChem SID: 164305135
• PubChem CID: 11858753

CALCULATED PROPERTIES

• Acid pKa: 13.928583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4757502
• LogD (pH = 7.4): 1.4757501
• Log P: 1.4757502
• Molar Refractivity: 46.3201 cm^3
• Polarizability: 18.252357 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%