benzyl 2-(oxetan-3-ylidene)acetate

• ChemBase ID: 61770
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(=O)(C=C1COC1)OCc1ccccc1
• Canonical SMILES: O=C(C=C1COC1)OCc1ccccc1
• InChI: InChI=1S/C12H12O3/c13-12(6-11-7-14-8-11)15-9-10-4-2-1-3-5-10/h1-6H,7-9H2
• InChIKey: HHQLRHRBQDOIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(oxetan-3-ylidene)acetate
• IUPAC Traditional name: benzyl 2-(oxetan-3-ylidene)acetate
• Synonyms: Benzyl 2-(oxetan-3-ylidene)acetate

Database IDs

• CAS Number: 1242160-03-7
• MDL Number: MFCD20444447
• PubChem SID: 162027511
• PubChem CID: 54759148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8668053
• LogD (pH = 7.4): 1.8668053
• Log P: 1.8668053
• Molar Refractivity: 56.6679 cm^3
• Polarizability: 21.85968 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%