2-chloro-4-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 290968
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: O=Cc1ccc(N2CCCCC2)cc1Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C12H14ClNO/c13-12-8-11(5-4-10(12)9-15)14-6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
• InChIKey: GBQZLIHOKQNPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-chloro-4-(piperidin-1-yl)benzaldehyde
• Synonyms: 2-Chloro-4-(piperidin-1-yl)benzaldehyde

Database IDs

• CAS Number: 886501-12-8
• PubChem SID: 180676499
• PubChem CID: 7148641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2478914
• LogD (pH = 7.4): 3.248199
• Log P: 3.2482028
• Molar Refractivity: 64.0174 cm^3
• Polarizability: 23.720474 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%