N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide

• ChemBase ID: 41349
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: C1(OC1)(C(=O)Nc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)C1(C)CO1
• InChI: InChI=1S/C10H9Cl2NO2/c1-10(5-15-10)9(14)13-8-3-2-6(11)4-7(8)12/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: KITMQUMEHMRUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
• Synonyms: N-(2,4-Dichlorophenyl)-2-methyl-2-oxiranecarboxamide

Database IDs

• MDL Number: MFCD01935966
• PubChem SID: 162046112
• PubChem CID: 2763912

CALCULATED PROPERTIES

• Acid pKa: 11.591348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7181208
• LogD (pH = 7.4): 2.7180946
• Log P: 2.7181213
• Molar Refractivity: 59.4736 cm^3
• Polarizability: 22.706299 Å^3
• Polar Surface Area: 41.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 59 °C; 51-59°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%