2-amino-5-bromo-3-fluorobenzoic acid

• ChemBase ID: 274028
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1(c(c(cc(c1)Br)F)N)C(=O)O
• Canonical SMILES: Brc1cc(F)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5BrFNO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: CLJZODGTJUYULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-3-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-5-bromo-3-fluorobenzoic acid
• Synonyms: 2-amino-5-bromo-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD04035659
• PubChem SID: 164329938
• PubChem CID: 40424597

CALCULATED PROPERTIES

• Acid pKa: 4.153537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0005327
• LogD (pH = 7.4): -0.7011697
• Log P: 2.3633573
• Molar Refractivity: 45.8538 cm^3
• Polarizability: 16.679312 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%