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

• ChemBase ID: 296016
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: Cc1ccc(n1c1cc(cc(c1)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)cc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C12H11Cl2N/c1-8-3-4-9(2)15(8)12-6-10(13)5-11(14)7-12/h3-7H,1-2H3
• InChIKey: PZQGRGDARNXLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(3,5-Dichlorophenyl)-2,5-dimethyl-1H-pyrrole; 1-(3,5-二氯苯基)-2,5-二甲基-1H-吡咯

Database IDs

• CAS Number: 175205-50-2
• MDL Number: MFCD00084999
• PubChem SID: 180681547
• PubChem CID: 10490192

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5419765
• LogD (pH = 7.4): 4.5419765
• Log P: 4.5419765
• Molar Refractivity: 75.7194 cm^3
• Polarizability: 25.56534 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%