methyl 5-amino-4-bromo-2-fluorobenzoate

• ChemBase ID: 279064
• Molecular Formular: C8H7BrFNO2
• Molecular Mass: 248.0490832
• Monoisotopic Mass: 246.96441869
• SMILES: c1(c(cc(c(c1)N)Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)c(cc1F)Br
• InChI: InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-7(11)5(9)3-6(4)10/h2-3H,11H2,1H3
• InChIKey: MKKZUPHIDZNPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-bromo-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-amino-4-bromo-2-fluorobenzoate
• Synonyms: methyl 5-amino-4-bromo-2-fluorobenzoate

Database IDs

• MDL Number: MFCD17168715
• PubChem SID: 164334974
• PubChem CID: 54595120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0592127
• LogD (pH = 7.4): 2.0592508
• Log P: 2.0592513
• Molar Refractivity: 50.6229 cm^3
• Polarizability: 18.67598 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%