1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 42461
• Molecular Formular: C12H12BrN
• Molecular Mass: 250.13438
• Monoisotopic Mass: 249.01531139
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
• InChIKey: OURHFEVMTCZQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(4-bromophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole; 1-(4-Bromophenyl)-2,5-dimethylpyrrole; 1-(4-Bromo-phenyl)-2,5-dimethyl-1H-pyrrole; 1-(4-溴苯基)-2,5-二甲基-1H-吡咯

Database IDs

• CAS Number: 5044-24-6
• MDL Number: MFCD00277042
• PubChem SID: 162047224
• PubChem CID: 2739609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1026397
• LogD (pH = 7.4): 4.1026397
• Log P: 4.1026397
• Molar Refractivity: 73.7326 cm^3
• Polarizability: 24.50078 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 75 - 77 °C; 75-77°C
• Hydrophobicity(logP): 5.011

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%