sodium 2-bromo-2-fluoroacetate

• ChemBase ID: 12125
• Molecular Formular: C2HBrFNaO2
• Molecular Mass: 178.9203132
• Monoisotopic Mass: 177.90416377
• SMILES: [Na+].C(=O)(C(F)Br)[O-]
• Canonical SMILES: [O-]C(=O)C(Br)F.[Na+]
• InChI: InChI=1S/C2H2BrFO2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: SFSPMEOOLFPNOR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-bromo-2-fluoroacetate
• IUPAC Traditional name: sodium 2-bromo-2-fluoroacetate
• Synonyms: Sodium bromofluoroacetate; Sodium bromofluoroacetate 98%

Database IDs

• CAS Number: 70395-36-7
• MDL Number: MFCD04038356
• PubChem SID: 160975432
• PubChem CID: 2782419

CALCULATED PROPERTIES

• Acid pKa: 1.6860799
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9925303
• LogD (pH = 7.4): -3.1929073
• Log P: 0.39479104
• Molar Refractivity: 31.3547 cm^3
• Polarizability: 8.126272 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%