2-methyl-N-phenylfuran-3-carboxamide

• ChemBase ID: 158151
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: Cc1c(cco1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1ccoc1C)Nc1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)
• InChIKey: JFSPBVWPKOEZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-phenylfuran-3-carboxamide
• IUPAC Traditional name: fenfuram
• Synonyms: 2-Methyl-3-furoic anilide; Fenfuram; 2-甲基-3-呋喃苯胺; 甲呋酰胺

Database IDs

• CAS Number: 24691-80-3
• EC Number: 246-421-5
• MDL Number: MFCD00055323
• Beilstein Number: 153863
• PubChem SID: 162252287; 24868983
• PubChem CID: 90590

CALCULATED PROPERTIES

• Acid pKa: 11.484507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.404937
• LogD (pH = 7.4): 2.4049034
• Log P: 2.4049375
• Molar Refractivity: 59.2546 cm^3
• Polarizability: 21.570595 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LT8506000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H11NO2

DETAILS

Sigma Aldrich - 45486

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH