ethyl 2-amino-6-fluorobenzoate hydrochloride

• ChemBase ID: 247491
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: c1(C(=O)OCC)c(N)cccc1F.Cl
• Canonical SMILES: CCOC(=O)c1c(N)cccc1F.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c1-2-13-9(12)8-6(10)4-3-5-7(8)11;/h3-5H,2,11H2,1H3;1H
• InChIKey: AKZAMHWBJYRFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-fluorobenzoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-6-fluorobenzoate hydrochloride
• Synonyms: ethyl 2-amino-6-fluorobenzoate hydrochloride

Database IDs

• PubChem SID: 164303401
• PubChem CID: 71758234

CALCULATED PROPERTIES

• Acid pKa: 18.18956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2972784
• LogD (pH = 7.4): 2.2973063
• Log P: 2.2973068
• Molar Refractivity: 47.7487 cm^3
• Polarizability: 17.455223 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%