3-methylbenzamide

• ChemBase ID: 112102
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: Cc1cccc(c1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: WGRPQCFFBRDZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzamide
• IUPAC Traditional name: 3-methylbenzamide
• Synonyms: m-TOLUAMIDE; m-Toluamide; 3-Methylbenzamide; 3-Methylbenzamide; m-Toluamide; 3-Methylbenzamide; 间甲苯甲酰胺; 3-甲基苯甲酰胺; 间甲苯乙酰胺

Database IDs

• CAS Number: 618-47-3
• EC Number: 210-553-1
• MDL Number: MFCD00007990
• Beilstein Number: 1857374
• PubChem SID: 162097275; 24855771
• PubChem CID: 69253

CALCULATED PROPERTIES

• Acid pKa: 14.639316
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3373069
• LogD (pH = 7.4): 1.3373076
• Log P: 1.3373075
• Molar Refractivity: 40.1776 cm^3
• Polarizability: 14.921014 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C; 94-96 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: 95+%; 99%
• Linear Formula: CH3C6H4CONH2

DETAILS

MP Biomedicals - 05222556

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 260819

Packaging
25, 100 g in glass bottle