sodium trifluoro(1-13C)acetate

• ChemBase ID: 146570
• Molecular Formular: C2F3NaO2
• Molecular Mass: 136.99783444
• Monoisotopic Mass: 136.97816302
• SMILES: [13C](=O)(C(F)(F)F)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)C(F)(F)F.[Na+]
• InChI: InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1/i1+1
• InChIKey: UYCAUPASBSROMS-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trifluoro(1-^1^3C)acetate
• IUPAC Traditional name: sodium trifluoro(1-^1^3C)acetate
• Synonyms: Sodium trifluoroacetate-1-13C; 三氟乙酸钠-1-13C

Database IDs

• CAS Number: 286425-32-9
• MDL Number: MFCD00190364
• PubChem SID: 162240764; 24872619
• PubChem CID: 23696287

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 1
• Risk Statements: 28-36/37/38-50
• Safety Statements: 26-36
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335-H400
• GHS Precautionary statements: P261-P264-P273-P301 + P310-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 137.00 by atom % calculation
• Linear Formula: CF313CO2Na

DETAILS

Sigma Aldrich - 490938

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.