1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 232207
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: n1(Cc2c(Cl)cccc2)c(ccc1C)C
• Canonical SMILES: Clc1ccccc1Cn1c(C)ccc1C
• InChI: InChI=1S/C13H14ClN/c1-10-7-8-11(2)15(10)9-12-5-3-4-6-13(12)14/h3-8H,9H2,1-2H3
• InChIKey: CJCMJPGNMBFFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrole
• Synonyms: 1-(2-Chloro-benzyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• MDL Number: MFCD04606973
• PubChem SID: 164288117
• PubChem CID: 2442320

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0044465
• LogD (pH = 7.4): 4.0044465
• Log P: 4.0044465
• Molar Refractivity: 65.4303 cm^3
• Polarizability: 24.786072 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 4.693

Product Information

• Purity: 95%