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

• ChemBase ID: 268473
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c12cc(ccc1OCCCO2)O
• Canonical SMILES: Oc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H10O3/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6,10H,1,4-5H2
• InChIKey: PRTZXDPIVPFBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104763
• PubChem SID: 164324383
• PubChem CID: 12352772

CALCULATED PROPERTIES

• Acid pKa: 9.919251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2427564
• LogD (pH = 7.4): 1.2414684
• Log P: 1.2427728
• Molar Refractivity: 43.8617 cm^3
• Polarizability: 17.095263 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%