2,3-dimethylbenzamide

• ChemBase ID: 86935
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O=C(c1c(c(ccc1)C)C)N
• Canonical SMILES: NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)
• InChIKey: IZAYISYTIWLBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbenzamide
• IUPAC Traditional name: 2,3-dimethylbenzamide
• Synonyms: 2,3-Dimethylbenzamide; 2,3-Dimethylbenzamide; 2,3-二甲基苯甲酰胺

Database IDs

• CAS Number: 5580-34-7
• MDL Number: MFCD00017570
• Beilstein Number: 2574226
• PubChem SID: 162074051
• PubChem CID: 2800987

CALCULATED PROPERTIES

• Acid pKa: 14.954004
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8507282
• LogD (pH = 7.4): 1.8507289
• Log P: 1.8507289
• Molar Refractivity: 45.2188 cm^3
• Polarizability: 16.686527 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159°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: 97%; 98%