2-acetamido-4-fluorobenzoic acid

• ChemBase ID: 7878
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1c(cc(c(c1)C(=O)O)NC(=O)C)F
• Canonical SMILES: CC(=O)Nc1cc(F)ccc1C(=O)O
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: FQNDKDYHEFCPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-fluorobenzoic acid
• IUPAC Traditional name: 2-acetamido-4-fluorobenzoic acid
• Synonyms: 2-Acetylamino-4-fluorobenzoic acid; 2-Acetamido-4-fluorobenzoic acid; N-Acetyl-4-fluoroanthranilic acid; 2-Acetamido-4-fluorobenzoic acid; 2-乙酰氨基-4-氟苯甲酸; 4-乙酰胺基-4-氟苯甲酸

Database IDs

• CAS Number: 394-27-4
• MDL Number: MFCD00665891
• PubChem SID: 160971185; 24878659
• PubChem CID: 2735826

CALCULATED PROPERTIES

• Acid pKa: 3.7106354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12729059
• LogD (pH = 7.4): -1.6399164
• Log P: 1.661241
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.358553 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C; 212-216; 212-216 °C(lit.)
• Hydrophobicity(logP): 1.997

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H3(NHCOCH3)CO2H