3-fluoro-2-(methylamino)benzoic acid

• ChemBase ID: 247804
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(c(c(F)ccc1)NC)C(=O)O
• Canonical SMILES: CNc1c(F)cccc1C(=O)O
• InChI: InChI=1S/C8H8FNO2/c1-10-7-5(8(11)12)3-2-4-6(7)9/h2-4,10H,1H3,(H,11,12)
• InChIKey: FWNQKUNYEZRNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(methylamino)benzoic acid
• IUPAC Traditional name: 3-fluoro-2-(methylamino)benzoic acid
• Synonyms: 3-fluoro-2-(methylamino)benzoic acid

Database IDs

• MDL Number: MFCD16836059
• PubChem SID: 164303714
• PubChem CID: 62649973

CALCULATED PROPERTIES

• Acid pKa: 4.2696795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61922085
• LogD (pH = 7.4): -1.1057363
• Log P: 1.8963088
• Molar Refractivity: 43.7244 cm^3
• Polarizability: 15.398048 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%