2-methylbenzamide

• ChemBase ID: 150261
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: Cc1ccccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccccc1C
• InChI: InChI=1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: XXUNIGZDNWWYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzamide
• IUPAC Traditional name: 2-methylbenzamide
• Synonyms: o-Toluamide; 2-Methylbenzamide; 邻甲苯甲酰胺; 2-甲基苯甲酰胺

Database IDs

• CAS Number: 527-85-5
• EC Number: 208-427-6
• MDL Number: MFCD00007982
• PubChem SID: 162244422; 24855772
• PubChem CID: 10704

CALCULATED PROPERTIES

• Acid pKa: 14.882154
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3373073
• LogD (pH = 7.4): 1.3373075
• Log P: 1.3373075
• Molar Refractivity: 40.1776 cm^3
• Polarizability: 14.9219 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4CONH2

DETAILS

Sigma Aldrich - 260827

Packaging
25, 100 g in glass bottle