2-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 17239
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(N2CCCC2)c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1N1CCCC1
• InChI: InChI=1S/C11H13NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-2,5-6,9H,3-4,7-8H2
• InChIKey: QJHUKBIDTDKVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2-pyrrolidin-1-ylbenzaldehyde; 2-(Pyrrolidin-1-yl)benzaldehyde 97%; 2-Pyrrolidin-1-yl-benzaldehyde

Database IDs

• CAS Number: 58028-74-3; 58028-74-3
• MDL Number: MFCD03419322
• PubChem SID: 160980546
• PubChem CID: 2106885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1987197
• LogD (pH = 7.4): 2.1995785
• Log P: 2.1995895
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 20.001278 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 97%