ethyl 2-amino-5-bromo-3-fluorobenzoate

• ChemBase ID: 273349
• Molecular Formular: C9H9BrFNO2
• Molecular Mass: 262.0756632
• Monoisotopic Mass: 260.98006875
• SMILES: c1(c(c(cc(c1)Br)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1N)F
• InChI: InChI=1S/C9H9BrFNO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3
• InChIKey: JMCYTJBMIXYMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromo-3-fluorobenzoate
• IUPAC Traditional name: ethyl 2-amino-5-bromo-3-fluorobenzoate
• Synonyms: ethyl 2-amino-5-bromo-3-fluorobenzoate

Database IDs

• MDL Number: MFCD12159874
• PubChem SID: 164329259
• PubChem CID: 51889114

CALCULATED PROPERTIES

• Acid pKa: 14.661562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0660594
• LogD (pH = 7.4): 3.0660594
• Log P: 3.0660594
• Molar Refractivity: 55.3715 cm^3
• Polarizability: 20.460005 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%