ethyl 3-amino-4-fluorobenzoate

• ChemBase ID: 68785
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(c1cc(c(cc1)F)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C9H10FNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
• InChIKey: XRJOTWKQZHOXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-fluorobenzoate
• IUPAC Traditional name: ethyl 3-amino-4-fluorobenzoate
• Synonyms: Ethyl 3-amino-4-fluorobenzoate

Database IDs

• CAS Number: 455-75-4
• MDL Number: MFCD03840487
• PubChem SID: 162034515
• PubChem CID: 18412404

CALCULATED PROPERTIES

• Acid pKa: 17.695597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6472912
• LogD (pH = 7.4): 1.6473066
• Log P: 1.6473067
• Molar Refractivity: 47.7487 cm^3
• Polarizability: 17.453222 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%