2-[4-(benzyloxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 273544
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C1(C(C1)c1ccc(OCc2ccccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H16O3/c18-17(19)16-10-15(16)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,18,19)
• InChIKey: DPEAHVSBAOXDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[4-(benzyloxy)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13806373
• PubChem SID: 164329454
• PubChem CID: 43810278

CALCULATED PROPERTIES

• Acid pKa: 4.045605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0783265
• LogD (pH = 7.4): 0.411745
• Log P: 3.5440755
• Molar Refractivity: 75.7623 cm^3
• Polarizability: 29.57953 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%