2-(cyclopropylmethoxy)-5-phenylbenzaldehyde

• ChemBase ID: 50125
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c1(cc(ccc1OCC1CC1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(ccc1OCC1CC1)c1ccccc1
• InChI: InChI=1S/C17H16O2/c18-11-16-10-15(14-4-2-1-3-5-14)8-9-17(16)19-12-13-6-7-13/h1-5,8-11,13H,6-7,12H2
• InChIKey: ZVAGFMNQDNHXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)-5-phenylbenzaldehyde
• IUPAC Traditional name: 2-(cyclopropylmethoxy)-5-phenylbenzaldehyde
• Synonyms: 4-(Cyclopropylmethoxy)[1,1'-biphenyl]-3-carbaldehyde

Database IDs

• MDL Number: MFCD06246722
• PubChem SID: 162054888
• PubChem CID: 56832281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9558794
• LogD (pH = 7.4): 3.9558794
• Log P: 3.9558794
• Molar Refractivity: 76.1834 cm^3
• Polarizability: 30.544865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false