ethyl 2-amino-4-fluorobenzoate

• ChemBase ID: 287223
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: O=C(OCC)c1ccc(F)cc1N
• Canonical SMILES: CCOC(=O)c1ccc(cc1N)F
• InChI: InChI=1S/C9H10FNO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2,11H2,1H3
• InChIKey: OTJQWSLMOCZLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-fluorobenzoate
• IUPAC Traditional name: ethyl 2-amino-4-fluorobenzoate
• Synonyms: Ethyl 2-amino-4-fluorobenzoate

Database IDs

• CAS Number: 117324-05-7
• MDL Number: MFCD08275015
• PubChem SID: 180672754
• PubChem CID: 14233600

CALCULATED PROPERTIES

• Acid pKa: 17.786486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2972927
• LogD (pH = 7.4): 2.2973065
• Log P: 2.2973068
• Molar Refractivity: 47.7487 cm^3
• Polarizability: 17.45336 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%