4-chloro-2-cyclopropylbenzaldehyde

• ChemBase ID: 180272
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1(c2c(ccc(c2)Cl)C=O)CC1
• Canonical SMILES: O=Cc1ccc(cc1C1CC1)Cl
• InChI: InChI=1S/C10H9ClO/c11-9-4-3-8(6-12)10(5-9)7-1-2-7/h3-7H,1-2H2
• InChIKey: XJXGOQCLEHMUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-cyclopropylbenzaldehyde
• IUPAC Traditional name: 4-chloro-2-cyclopropylbenzaldehyde
• Synonyms: 4-Chloro-2-cyclopropyl-benzaldehyde

Database IDs

• PubChem SID: 164236182
• PubChem CID: 56972248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0710762
• LogD (pH = 7.4): 3.0710762
• Log P: 3.0710762
• Molar Refractivity: 49.8354 cm^3
• Polarizability: 18.807629 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true