sodium 2-bromo-2,2-difluoroacetate

• ChemBase ID: 12124
• Molecular Formular: C2BrF2NaO2
• Molecular Mass: 196.9107764
• Monoisotopic Mass: 195.89474196
• SMILES: [Na+].C(=O)(C(F)(F)Br)[O-]
• Canonical SMILES: [O-]C(=O)C(Br)(F)F.[Na+]
• InChI: InChI=1S/C2HBrF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: CAQKQIYWKXZJGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-bromo-2,2-difluoroacetate
• IUPAC Traditional name: sodium 2-bromo-2,2-difluoroacetate
• Synonyms: Sodium bromodifluoroacetate; Bromodifluoroacetic acid, sodium salt; Sodium bromodifluoroacetate 97%

Database IDs

• CAS Number: 84349-27-9
• MDL Number: MFCD04038355
• PubChem SID: 160975431
• PubChem CID: 2782418

CALCULATED PROPERTIES

• Acid pKa: 0.78479344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2360017
• LogD (pH = 7.4): -2.263069
• Log P: 1.2660424
• Molar Refractivity: 32.1343 cm^3
• Polarizability: 8.252107 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: 97%