4-carbamoyl-2-fluorobenzoic acid

• ChemBase ID: 14796
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: c1(cc(c(cc1)C(=O)O)F)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H6FNO3/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H2,10,11)(H,12,13)
• InChIKey: GBTCHTGPAXWFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-fluorobenzoic acid
• IUPAC Traditional name: 4-carbamoyl-2-fluorobenzoic acid
• Synonyms: 2-Fluoroterephthalamic acid

Database IDs

• CAS Number: 799265-47-7
• MDL Number: MFCD05237189
• PubChem SID: 160978103
• PubChem CID: 1088707

CALCULATED PROPERTIES

• Acid pKa: 2.989701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8478048
• LogD (pH = 7.4): -2.8516333
• Log P: 0.62417096
• Molar Refractivity: 42.609 cm^3
• Polarizability: 15.368228 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false