methyl 2-amino-4-fluorobenzoate

• ChemBase ID: 258827
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(c(cc(cc1)F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1N)F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
• InChIKey: UBFRSTYHLYPSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-fluorobenzoate
• IUPAC Traditional name: methyl 2-amino-4-fluorobenzoate
• Synonyms: methyl 2-amino-4-fluorobenzoate

Database IDs

• MDL Number: MFCD11054082
• PubChem SID: 164314737
• PubChem CID: 14075433

CALCULATED PROPERTIES

• Acid pKa: 17.79202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9404863
• LogD (pH = 7.4): 1.9404986
• Log P: 1.9404987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631904 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%