2,3,4,5-tetrahydro-1-benzoxepin-7-ol

• ChemBase ID: 50280
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12c(OCCCC2)ccc(c1)O
• Canonical SMILES: Oc1ccc2c(c1)CCCCO2
• InChI: InChI=1S/C10H12O2/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,11H,1-3,6H2
• InChIKey: ABWGVDWUQJTHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1-benzoxepin-7-ol
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1-benzoxepin-7-ol
• Synonyms: 2,3,4,5-Tetrahydro-1-benzoxepin-7-ol

Database IDs

• CAS Number: 32337-93-2
• MDL Number: MFCD13188253
• PubChem SID: 162055043
• PubChem CID: 53408483

CALCULATED PROPERTIES

• Acid pKa: 10.035081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4410224
• LogD (pH = 7.4): 2.4400353
• Log P: 2.441035
• Molar Refractivity: 47.0137 cm^3
• Polarizability: 18.165392 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false