ethyl 2-amino-5-fluorobenzoate

• ChemBase ID: 815448
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(C(=O)OCC)c(ccc(c1)F)N
• Canonical SMILES: CCOC(=O)c1cc(F)ccc1N
• InChI: InChI=1S/C9H10FNO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
• InChIKey: HSKOREORSSOUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-fluorobenzoate
• IUPAC Traditional name: ethyl 2-amino-5-fluorobenzoate
• Synonyms: ethyl 2-amino-5-fluorobenzoate

Database IDs

• CAS Number: 319-24-4,391-93-5

CALCULATED PROPERTIES

• Acid pKa: 19.533371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2972448
• LogD (pH = 7.4): 2.2973058
• Log P: 2.2973068
• Molar Refractivity: 47.7487 cm^3
• Polarizability: 17.45394 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%