N-(3-methylphenyl)acetamide

• ChemBase ID: 79082
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N(c1cc(ccc1)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
• InChIKey: ALMHSXDYCFOZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)acetamide
• IUPAC Traditional name: 3-methylacetanilide
• Synonyms: N1-(3-methylphenyl)acetamide; m-Acetotoluidide; 3′-Methylacetanilide; N-(3-Methylphenyl)Acetamide; N-(3-Methylphenyl)acetamide; 1-Acetamido-3-methylbenzene; 3-Acetamidotoluene; 3-Methylacetanilide; 3'-Methylacetanilide; Aceto-m-aminotoluene; NSC 3103; 3-Acetylaminotoluene; 3'-METHYLACETANILIDE; 间乙酰甲苯胺; N-乙酰基-3-甲苯胺

Database IDs

• CAS Number: 537-92-8
• EC Number: 208-678-1
• MDL Number: MFCD00014962
• PubChem SID: 162043845; 24856535
• PubChem CID: 10843

CALCULATED PROPERTIES

• Acid pKa: 14.391553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7243775
• LogD (pH = 7.4): 1.7243775
• Log P: 1.7243776
• Molar Refractivity: 45.9622 cm^3
• Polarizability: 16.97214 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DM SO
• Apperance: Off-White Solid
• Melting Point: 65-67 °C(lit.)
• Boiling Point: 303 °C(lit.)
• Vapor Pressure: 16 mmHg ( 163 °C)

Safety Information

• RTECS: AN2875000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CONHC6H4CH3

DETAILS

Sigma Aldrich - 273244

Packaging
25, 100 g in glass bottle

REFERENCES

• Abraham, M., et al.: J. Pharm. Sci., 83, 1085 (1994)
• Serafimova, R., et al.: Chem. Res. Toxicol., 20, 1225 (1994)