N,2-dimethylbenzamide

• ChemBase ID: 65843
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1cccc(c1C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccccc1C
• InChI: InChI=1S/C9H11NO/c1-7-5-3-4-6-8(7)9(11)10-2/h3-6H,1-2H3,(H,10,11)
• InChIKey: OABGZRFNYNFHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethylbenzamide
• IUPAC Traditional name: N,2-dimethylbenzamide
• Synonyms: N,2-Dimethylbenzamide

Database IDs

• CAS Number: 2170-09-4
• MDL Number: MFCD00008287
• PubChem SID: 162031582
• PubChem CID: 75111

CALCULATED PROPERTIES

• Acid pKa: 15.246952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5609833
• LogD (pH = 7.4): 1.5609835
• Log P: 1.5609835
• Molar Refractivity: 45.0743 cm^3
• Polarizability: 16.764153 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77°C
• Boiling Point: 278°C
• Density: 1.021
• Refractive Index: 1.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%