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

• ChemBase ID: 290969
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: O=Cc1ccc(N2CCCC2)cc1Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C11H12ClNO/c12-11-7-10(4-3-9(11)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
• InChIKey: FKJKRWNFRHQBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886500-65-8
• PubChem SID: 180676500
• PubChem CID: 7148620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8035297
• LogD (pH = 7.4): 2.8036327
• Log P: 2.8036342
• Molar Refractivity: 59.4164 cm^3
• Polarizability: 21.8823 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%