2-phenylcyclopropane-1-carbaldehyde

• ChemBase ID: 286386
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C1(CC1C=O)c1ccccc1
• Canonical SMILES: O=CC1CC1c1ccccc1
• InChI: InChI=1S/C10H10O/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2
• InChIKey: TYJRXMZXDBSURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclopropane-1-carbaldehyde
• IUPAC Traditional name: 2-phenylcyclopropane-1-carbaldehyde
• Synonyms: 2-phenylcyclopropane-1-carbaldehyde

Database IDs

• MDL Number: MFCD02731143
• PubChem SID: 180671917
• PubChem CID: 4176423

CALCULATED PROPERTIES

• Acid pKa: 15.74448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8186573
• LogD (pH = 7.4): 1.8186573
• Log P: 1.8186573
• Molar Refractivity: 43.7611 cm^3
• Polarizability: 17.046766 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%