3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol

• ChemBase ID: 80621
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1c2cc(ccc2OCCC1)CO
• Canonical SMILES: OCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H12O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,11H,1,4-5,7H2
• InChIKey: FREFWPXUSXRBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol

Database IDs

• CAS Number: 62823-14-7
• MDL Number: MFCD02682039
• PubChem SID: 162067741
• PubChem CID: 2776393

CALCULATED PROPERTIES

• Acid pKa: 14.949526
• 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: 18.940155 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%