2-chloro-6-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 244919
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1(c(N2CCCC2)cccc1Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)cccc1N1CCCC1
• InChI: InChI=1S/C11H12ClNO/c12-10-4-3-5-11(9(10)8-14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
• InChIKey: AFHHLLAGAHZCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2-chloro-6-(pyrrolidin-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156344
• PubChem SID: 164300829
• PubChem CID: 28603569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.803611
• LogD (pH = 7.4): 2.803634
• Log P: 2.8036342
• Molar Refractivity: 59.4164 cm^3
• Polarizability: 21.883585 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%