3-phenyloxetan-3-ol

• ChemBase ID: 63935
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(C2(O)COC2)ccccc1
• Canonical SMILES: OC1(COC1)c1ccccc1
• InChI: InChI=1S/C9H10O2/c10-9(6-11-7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: BHAIDFCOUGGIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxetan-3-ol
• IUPAC Traditional name: 3-phenyloxetan-3-ol
• Synonyms: 3-Phenyloxetan-3-ol

Database IDs

• CAS Number: 699-73-0
• MDL Number: MFCD18909281
• PubChem SID: 162029674
• PubChem CID: 12699448

CALCULATED PROPERTIES

• Acid pKa: 12.759754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97093135
• LogD (pH = 7.4): 0.9709295
• Log P: 0.97093135
• Molar Refractivity: 41.5082 cm^3
• Polarizability: 16.426617 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%