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

• ChemBase ID: 228931
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C13H11Cl2NO/c1-8-5-10(7-17)9(2)16(8)13-6-11(14)3-4-12(13)15/h3-7H,1-2H3
• InChIKey: DHAJEOLBXDGTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 568543-96-4
• MDL Number: MFCD02629507
• PubChem SID: 164284841
• PubChem CID: 2068127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3023
• LogD (pH = 7.4): 3.3023
• Log P: 3.3023
• Molar Refractivity: 82.3034 cm^3
• Polarizability: 27.477604 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.149

Product Information

• Purity: 95%