5-fluoro-2-methylbenzamide

• ChemBase ID: 7213
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: c1(ccc(c(c1)C(=O)N)C)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H8FNO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: VPAFHFHYJHZKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylbenzamide
• IUPAC Traditional name: 5-fluoro-2-methylbenzamide
• Synonyms: 5-Fluoro-2-methylbenzamide; 5-Fluoro-2-methylbenzamide 97%

Database IDs

• CAS Number: 175278-28-1
• MDL Number: MFCD00205105
• PubChem SID: 160970520
• PubChem CID: 2737374

CALCULATED PROPERTIES

• Acid pKa: 14.179132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4800093
• LogD (pH = 7.4): 1.4800096
• Log P: 1.4800094
• Molar Refractivity: 40.394 cm^3
• Polarizability: 14.629445 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%