(3-phenyloxetan-3-yl)methanol

• ChemBase ID: 63938
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(C2(CO)COC2)ccccc1
• Canonical SMILES: OCC1(COC1)c1ccccc1
• InChI: InChI=1S/C10H12O2/c11-6-10(7-12-8-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: MDFSDDCPPNQIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyloxetan-3-yl)methanol
• IUPAC Traditional name: (3-phenyloxetan-3-yl)methanol
• Synonyms: 3-Hydroxymethyl-3-phenyloxetane; 3-Phenyloxetan-3-ylmethanol; 3-Phenyl-3-oxetanemethanol; (3-Phenyloxetan-3-yl)methanol

Database IDs

• CAS Number: 114012-43-0
• MDL Number: MFCD18642402
• PubChem SID: 162029677
• PubChem CID: 20063137

CALCULATED PROPERTIES

• Acid pKa: 14.8907585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8376922
• LogD (pH = 7.4): 0.8376922
• Log P: 0.8376922
• Molar Refractivity: 46.5379 cm^3
• Polarizability: 18.191042 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - P335850

Used in the preparation of herbicides and pesticides intermediates.