2-(oxolan-2-ylidene)-1-phenylethan-1-one

• ChemBase ID: 284963
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C(=C\1/OCCC1)/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C\1/CCCO1
• InChI: InChI=1S/C12H12O2/c13-12(9-11-7-4-8-14-11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
• InChIKey: KWXDKENNFMPVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylidene)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(oxolan-2-ylidene)-1-phenylethanone
• Synonyms: 2-(oxolan-2-ylidene)-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD08166447
• PubChem SID: 180670494
• PubChem CID: 10419971

CALCULATED PROPERTIES

• Acid pKa: 16.239433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9309301
• LogD (pH = 7.4): 1.9309301
• Log P: 1.9309301
• Molar Refractivity: 56.4489 cm^3
• Polarizability: 21.151264 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%