ethyl 2-(5-amino-2-chloro-4-fluorophenoxy)acetate

• ChemBase ID: 40038
• Molecular Formular: C10H11ClFNO3
• Molecular Mass: 247.6506432
• Monoisotopic Mass: 247.04114912
• SMILES: c1c(c(cc(c1N)F)Cl)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc(N)c(cc1Cl)F
• InChI: InChI=1S/C10H11ClFNO3/c1-2-15-10(14)5-16-9-4-8(13)7(12)3-6(9)11/h3-4H,2,5,13H2,1H3
• InChIKey: PCLVVRBCFCKYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-2-chloro-4-fluorophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-2-chloro-4-fluorophenoxy)acetate
• Synonyms: Ethyl 2-(5-amino-2-chloro-4-fluorophenoxy)acetate

Database IDs

• MDL Number: MFCD03425716
• PubChem SID: 162044801
• PubChem CID: 2782969

CALCULATED PROPERTIES

• Acid pKa: 18.04371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7140416
• LogD (pH = 7.4): 1.7140801
• Log P: 1.7140806
• Molar Refractivity: 57.8451 cm^3
• Polarizability: 22.00556 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 80 °C; 76-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%