4-(4-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 39658
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
• InChIKey: GNMRXQTZWYXHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde; 4-(4-Fluorobenzoyl)-2-formyl-1-methyl-1H-pyrrole; 1-Fluoro-4-[(5-formyl-1-methyl-1H-pyrrol-3-yl)carbonyl]benzene; 4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carboxaldehyde 97%

Database IDs

• CAS Number: 128843-61-8
• MDL Number: MFCD00172167
• PubChem SID: 161002965
• PubChem CID: 2774421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5113645
• LogD (pH = 7.4): 2.5113645
• Log P: 2.5113645
• Molar Refractivity: 62.9669 cm^3
• Polarizability: 23.026957 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%