1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 40149
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)Br)C
• InChI: InChI=1S/C13H12BrNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
• InChIKey: QMWVGJAFMIYQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(4-Bromo-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 347331-78-6
• MDL Number: MFCD01009372
• PubChem SID: 162044912
• PubChem CID: 737444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0581
• LogD (pH = 7.4): 3.0581
• Log P: 3.0581
• Molar Refractivity: 80.3166 cm^3
• Polarizability: 26.432493 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C
• Hydrophobicity(logP): 4.579

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%