4-(dimethylamino)-2-fluorobenzoic acid

• ChemBase ID: 240228
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(c(cc(N(C)C)cc1)F)C(=O)O
• Canonical SMILES: CN(c1ccc(c(c1)F)C(=O)O)C
• InChI: InChI=1S/C9H10FNO2/c1-11(2)6-3-4-7(9(12)13)8(10)5-6/h3-5H,1-2H3,(H,12,13)
• InChIKey: KJGTURFYFFKUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(dimethylamino)-2-fluorobenzoic acid
• Synonyms: 4-(dimethylamino)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD22565857
• PubChem SID: 164296138
• PubChem CID: 71695285

CALCULATED PROPERTIES

• Acid pKa: 3.992443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.360261
• LogD (pH = 7.4): -1.284439
• Log P: 1.8815745
• Molar Refractivity: 47.9592 cm^3
• Polarizability: 17.214243 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%