3-(cyclopropylmethoxy)benzaldehyde

• ChemBase ID: 15440
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC1)COc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCC1CC1
• InChI: InChI=1S/C11H12O2/c12-7-10-2-1-3-11(6-10)13-8-9-4-5-9/h1-3,6-7,9H,4-5,8H2
• InChIKey: ZBNWASQXYKQQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-(cyclopropylmethoxy)benzaldehyde
• Synonyms: 3-(Cyclopropylmethoxy)benzaldehyde

Database IDs

• CAS Number: 58986-61-1
• MDL Number: MFCD06246720
• PubChem SID: 160978747
• PubChem CID: 22048270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.308654
• LogD (pH = 7.4): 2.308654
• Log P: 2.308654
• Molar Refractivity: 51.0472 cm^3
• Polarizability: 19.532934 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false