N-(4-chlorophenyl)-2-methyloxirane-2-carboxamide

• ChemBase ID: 41347
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C1(OC1)(C(=O)Nc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C1(C)OC1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO2/c1-10(6-14-10)9(13)12-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: OMCHEYSSFBCQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-methyloxirane-2-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-methyloxirane-2-carboxamide
• Synonyms: N-(4-Chlorophenyl)-2-methyl-2-oxiranecarboxamide

Database IDs

• MDL Number: MFCD00232082
• PubChem SID: 162046110
• PubChem CID: 2763911

CALCULATED PROPERTIES

• Acid pKa: 12.648275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1140766
• LogD (pH = 7.4): 2.1140742
• Log P: 2.1140766
• Molar Refractivity: 54.6688 cm^3
• Polarizability: 20.755718 Å^3
• Polar Surface Area: 41.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 94 °C; 90-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%