ethyl 2-[(3-chloro-4-fluorophenyl)amino]acetate

• ChemBase ID: 43505
• Molecular Formular: C10H11ClFNO2
• Molecular Mass: 231.6512432
• Monoisotopic Mass: 231.0462345
• SMILES: c1(cc(NCC(=O)OCC)ccc1F)Cl
• Canonical SMILES: CCOC(=O)CNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H11ClFNO2/c1-2-15-10(14)6-13-7-3-4-9(12)8(11)5-7/h3-5,13H,2,6H2,1H3
• InChIKey: WHKWSCOKPZPNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-chloro-4-fluorophenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-chloro-4-fluorophenyl)amino]acetate
• Synonyms: Ethyl [(3-chloro-4-fluorophenyl)amino]acetate; Ethyl 2-(3-chloro-4-fluoroanilino)acetate

Database IDs

• CAS Number: 2344-98-1
• MDL Number: MFCD08689674
• PubChem SID: 162048268
• PubChem CID: 302640

CALCULATED PROPERTIES

• Acid pKa: 15.880987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1733875
• LogD (pH = 7.4): 2.173455
• Log P: 2.173456
• Molar Refractivity: 56.8753 cm^3
• Polarizability: 21.272692 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

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

Product Information

• Purity: >95%