3,4-dimethylbenzamide

• ChemBase ID: 86944
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O=C(c1cc(c(cc1)C)C)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
• InChIKey: INGCXEIJXKQPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzamide
• IUPAC Traditional name: 3,4-dimethylbenzamide
• Synonyms: 3,4-dimethylbenzamide; 3,4-Dimethylbenzamide; 3,4-二甲基苯甲酰胺

Database IDs

• CAS Number: 5580-33-6
• MDL Number: MFCD00052960
• PubChem SID: 162074060
• PubChem CID: 21755

CALCULATED PROPERTIES

• Acid pKa: 14.871941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.850728
• LogD (pH = 7.4): 1.8507289
• Log P: 1.8507289
• Molar Refractivity: 45.2188 cm^3
• Polarizability: 16.685596 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%