3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanol

• ChemBase ID: 77720
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1CCCOc2c1c(ccc2)CO
• Canonical SMILES: OCc1cccc2c1OCCCO2
• InChI: InChI=1S/C10H12O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,11H,2,5-7H2
• InChIKey: OCQQJECVNGTFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanol
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanol
• Synonyms: 3,4-Dihydro-2H-benzo[b][1,4]dioxepin-6-ylmethanol; 3,4-Dihydro-6-(hydroxymethyl)-2H-1,5-benzodioxepine

Database IDs

• CAS Number: 499770-81-9
• PubChem SID: 162042590
• PubChem CID: 2794993

CALCULATED PROPERTIES

• Acid pKa: 14.641656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7789883
• LogD (pH = 7.4): 0.7789883
• Log P: 0.7789883
• Molar Refractivity: 48.6967 cm^3
• Polarizability: 18.940456 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true