3-chloro-4-(cyclopropylmethoxy)benzaldehyde

• ChemBase ID: 50073
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: c1(c(OCC2CC2)ccc(c1)C=O)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCC1CC1
• InChI: InChI=1S/C11H11ClO2/c12-10-5-9(6-13)3-4-11(10)14-7-8-1-2-8/h3-6,8H,1-2,7H2
• InChIKey: OLQNGTYJJIQJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(cyclopropylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-4-(cyclopropylmethoxy)benzaldehyde
• Synonyms: 3-Chloro-4-(cyclopropylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06246133
• PubChem SID: 162054836
• PubChem CID: 53409730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9126987
• LogD (pH = 7.4): 2.9126987
• Log P: 2.9126987
• Molar Refractivity: 55.852 cm^3
• Polarizability: 21.43635 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