sodium 2-chloro-2-fluoroacetate

• ChemBase ID: 12126
• Molecular Formular: C2HClFNaO2
• Molecular Mass: 134.4693132
• Monoisotopic Mass: 133.95467945
• SMILES: [Na+].C(=O)(C(F)Cl)[O-]
• Canonical SMILES: [O-]C(=O)C(Cl)F.[Na+]
• InChI: InChI=1S/C2H2ClFO2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: CETNZZYKKVKEFX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloro-2-fluoroacetate
• IUPAC Traditional name: sodium 2-chloro-2-fluoroacetate
• Synonyms: Sodium chlorofluoroacetate; Sodium chlorofluoroacetate 98%

Database IDs

• CAS Number: 70395-35-6
• MDL Number: MFCD01861160
• PubChem SID: 160975433
• PubChem CID: 2782421

CALCULATED PROPERTIES

• Acid pKa: 2.1080236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5296943
• LogD (pH = 7.4): -2.8972747
• Log P: 0.62475544
• Molar Refractivity: 28.5381 cm^3
• Polarizability: 6.879632 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%