2,4,5-trimethyl-N-phenylfuran-3-carboxamide

• ChemBase ID: 158157
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: Cc1c(oc(c1C(=O)Nc1ccccc1)C)C
• Canonical SMILES: O=C(c1c(C)oc(c1C)C)Nc1ccccc1
• InChI: InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
• InChIKey: ZWJNEYVWPYIKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-N-phenylfuran-3-carboxamide
• IUPAC Traditional name: methfuroxam
• Synonyms: Methfuroxam; 呋菌胺

Database IDs

• CAS Number: 28730-17-8
• EC Number: 249-194-0
• MDL Number: MFCD00055348
• Beilstein Number: 6397976
• PubChem SID: 24862235; 162252293
• PubChem CID: 34313

CALCULATED PROPERTIES

• Acid pKa: 11.475314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1179197
• LogD (pH = 7.4): 3.1178856
• Log P: 3.1179202
• Molar Refractivity: 69.4455 cm^3
• Polarizability: 25.098238 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LU1705000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H15NO2

DETAILS

Sigma Aldrich - 36157

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