2-(2-chloropropanamido)benzamide

• ChemBase ID: 72094
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(c(NC(=O)C(Cl)C)cccc1)C(=O)N
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C10H11ClN2O2/c1-6(11)10(15)13-8-5-3-2-4-7(8)9(12)14/h2-6H,1H3,(H2,12,14)(H,13,15)
• InChIKey: XWCPEJWYBOULRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropropanamido)benzamide
• IUPAC Traditional name: 2-(2-chloropropanamido)benzamide
• Synonyms: 2-[(2-Chloropropanoyl)amino]benzamide

Database IDs

• CAS Number: 129768-48-5
• MDL Number: MFCD07355815
• PubChem SID: 162037282
• PubChem CID: 14588067

CALCULATED PROPERTIES

• Acid pKa: 12.040287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8177043
• LogD (pH = 7.4): 1.8176953
• Log P: 1.8177046
• Molar Refractivity: 59.2465 cm^3
• Polarizability: 21.771917 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.41

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%