4-methylbenzamide

• ChemBase ID: 82720
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: O=C(c1ccc(cc1)C)N
• Canonical SMILES: NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: UHBGYFCCKRAEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzamide
• IUPAC Traditional name: 4-methylbenzamide
• Synonyms: 4-Carbamoyltoluene; p-Toluamide; 4-Methylbenzamide; 4-Methylbenzamide; p-Toluamide; 4-甲苯酰胺; 对甲苯酰胺; 对甲基苯甲酰胺

Database IDs

• CAS Number: 619-55-6
• EC Number: 210-600-6
• MDL Number: MFCD00008002
• Beilstein Number: 774353
• PubChem SID: 24855769; 162069839
• PubChem CID: 69274

CALCULATED PROPERTIES

• Acid pKa: 14.798592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3373067
• LogD (pH = 7.4): 1.3373075
• Log P: 1.3373075
• Molar Refractivity: 40.1776 cm^3
• Polarizability: 14.920943 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 158-160°C; 161-163 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant
• RTECS: CV5570150
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: CH3C6H4CONH2

DETAILS

Sigma Aldrich - 260797

Packaging
25 g in glass bottle