N-methylbenzamide

• ChemBase ID: 107610
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: CNC(=O)c1ccccc1
• Canonical SMILES: CNC(=O)c1ccccc1
• InChI: InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
• InChIKey: NCCHARWOCKOHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylbenzamide
• IUPAC Traditional name: N-methylbenzamide
• Synonyms: N-Methylbenzamide; N-METHYLBENZAMIDE; N-甲基苯甲酰胺

Database IDs

• CAS Number: 613-93-4
• EC Number: 210-362-3
• MDL Number: MFCD00011642
• PubChem SID: 162093790; 24853355
• PubChem CID: 11954

CALCULATED PROPERTIES

• Acid pKa: 14.925341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0475619
• LogD (pH = 7.4): 1.0475621
• Log P: 1.0475621
• Molar Refractivity: 40.0331 cm^3
• Polarizability: 14.998269 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.); 76-81°C
• Boiling Point: 167 °C/11 mmHg(lit.)

Safety Information

• RTECS: CV5570000
• European Hazard Symbols: X
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥99%; 99%
• Linear Formula: C6H5CONHCH3

DETAILS

MP Biomedicals - 05204331

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222798

Packaging
5, 10 g in glass bottle