1-[(2,4-dichlorophenyl)methyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 26196
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: n1(c(ccc1)C=O)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cccn1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-5-1-2-11(15)8-16/h1-6,8H,7H2
• InChIKey: QOSWNYKGKHEXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(2,4-Dichlorobenzyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD04054769
• PubChem SID: 160989503
• PubChem CID: 974669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.841872
• LogD (pH = 7.4): 3.841872
• Log P: 3.841872
• Molar Refractivity: 66.3972 cm^3
• Polarizability: 25.047777 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false