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

• ChemBase ID: 230979
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H12ClNO/c1-9-6-11(8-16)10(2)15(9)13-5-3-4-12(14)7-13/h3-8H,1-2H3
• InChIKey: OHUJFCXYVKQJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 428467-92-9
• MDL Number: MFCD02605041
• PubChem SID: 164286889
• PubChem CID: 882932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7843
• LogD (pH = 7.4): 2.7843
• Log P: 2.7843
• Molar Refractivity: 77.4986 cm^3
• Polarizability: 25.595688 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.429

Product Information

• Purity: 95%