ethyl 2-amino-5-bromo-3-chlorobenzoate

• ChemBase ID: 276749
• Molecular Formular: C9H9BrClNO2
• Molecular Mass: 278.53026
• Monoisotopic Mass: 276.95051821
• SMILES: c1(c(c(cc(c1)Br)Cl)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1N)Cl
• InChI: InChI=1S/C9H9BrClNO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3
• InChIKey: SYDQBEZVAQLCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12159924
• PubChem SID: 164332659
• PubChem CID: 54594337

CALCULATED PROPERTIES

• Acid pKa: 16.153357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5273983
• LogD (pH = 7.4): 3.527402
• Log P: 3.5274022
• Molar Refractivity: 59.9599 cm^3
• Polarizability: 22.589493 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 4.361

Product Information

• Purity: 95%