1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 279729
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1(c(cc(c1C)C=O)C)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccccc1Cl)C
• InChI: InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
• InChIKey: RKUALNOCZYTDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 119673-49-3
• MDL Number: MFCD02629508
• PubChem SID: 164335639
• PubChem CID: 882440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.650434
• LogD (pH = 7.4): 3.650434
• Log P: 3.650434
• Molar Refractivity: 77.4986 cm^3
• Polarizability: 25.605415 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.629

Product Information

• Purity: 95%