2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide

• ChemBase ID: 158366
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: Cc1ccccc1C(=O)Nc1cccc(c1)OC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
• InChIKey: BCTQJXQXJVLSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide
• IUPAC Traditional name: mepronil
• Synonyms: 3′-Isopropoxy-2-methylbenzanilide; Mepronil; 3′-异丙氧基-2-甲基苯酰替苯胺; 灭锈胺

Database IDs

• CAS Number: 55814-41-0
• MDL Number: MFCD00144739
• Beilstein Number: 2381749
• PubChem SID: 24860155; 162252502
• PubChem CID: 41632

CALCULATED PROPERTIES

• Acid pKa: 11.818689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1942635
• LogD (pH = 7.4): 4.194248
• Log P: 4.194264
• Molar Refractivity: 82.2633 cm^3
• Polarizability: 30.9103 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89 °C

Safety Information

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

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C17H19NO2

DETAILS

Sigma Aldrich - 33361

Legal Information
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