N-(5-chloro-2-methylphenyl)-2-cyanoacetamide

• ChemBase ID: 36883
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(cc(ccc1C)Cl)NC(=O)CC#N
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC#N)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-3-8(11)6-9(7)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
• InChIKey: DOIFWZKNSQIYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-2-cyanoacetamide
• Synonyms: N-(5-Chloro-2-methylphenyl)-2-cyanoacetamide

Database IDs

• CAS Number: 63034-97-9
• MDL Number: MFCD02194498
• PubChem SID: 161000190
• PubChem CID: 846083

CALCULATED PROPERTIES

• Acid pKa: 9.050767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2784774
• LogD (pH = 7.4): 2.2690103
• Log P: 2.2785995
• Molar Refractivity: 56.0904 cm^3
• Polarizability: 20.550194 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%