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

• ChemBase ID: 289429
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: OC1COCc2c1cccc2
• Canonical SMILES: OC1COCc2c1cccc2
• InChI: InChI=1S/C9H10O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
• InChIKey: IXFIRBDJVKBOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20924-57-6
• MDL Number: MFCD13190378
• PubChem SID: 180674960
• PubChem CID: 57432313

CALCULATED PROPERTIES

• Acid pKa: 13.62185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9699149
• LogD (pH = 7.4): 0.9699147
• Log P: 0.9699149
• Molar Refractivity: 42.1422 cm^3
• Polarizability: 16.420727 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%