sodium 2,2-dichloro(1,2-13C2)acetate

• ChemBase ID: 135754
• Molecular Formular: C2HCl2NaO2
• Molecular Mass: 152.90921968
• Monoisotopic Mass: 151.93183859
• SMILES: [13CH]([13C](=O)[O-])(Cl)Cl.[Na+]
• Canonical SMILES: Cl[13CH]([13C](=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/i1+1,2+1
• InChIKey: LUPNKHXLFSSUGS-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-dichloro(1,2-^1^3C₂)acetate
• IUPAC Traditional name: sodium 2,2-dichloro(1,2-^1^3C₂)acetate
• Synonyms: Dichloroacetic acid-13C2 sodium salt; Sodium dichloroacetate-13C2; 二氯乙酸-13C2 钠盐; 二氯乙酸钠-13C2

Database IDs

• CAS Number: 1173022-90-6
• MDL Number: MFCD12546053
• PubChem SID: 162230027
• PubChem CID: 71309407

CALCULATED PROPERTIES

• Acid pKa: 2.2969742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9773304
• LogD (pH = 7.4): -2.4598467
• Log P: 1.0581826
• Molar Refractivity: 33.4566 cm^3
• Polarizability: 8.854718 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 °C (dec.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 152.89 by atom % calculation
• Linear Formula: Cl213CH13CO2Na

DETAILS

Sigma Aldrich - 707198

Packaging
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.