4-fluoro-3-methylbenzamide

• ChemBase ID: 7369
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: c1c(c(cc(c1)C(=O)N)C)F
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C8H8FNO/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H2,10,11)
• InChIKey: JIZAZPRNIWVYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzamide
• IUPAC Traditional name: 4-fluoro-3-methylbenzamide
• Synonyms: 4-Fluoro-3-methylbenzamide

Database IDs

• CAS Number: 261945-92-0
• MDL Number: MFCD01631489
• PubChem SID: 160970676
• PubChem CID: 2774578

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4800092
• LogD (pH = 7.4): 1.4800094
• Log P: 1.4800094
• Molar Refractivity: 40.394 cm^3
• Polarizability: 14.629584 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.413134
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false