sodium 2-chloroacetate

• ChemBase ID: 106907
• Molecular Formular: C2H2ClNaO2
• Molecular Mass: 116.47885
• Monoisotopic Mass: 115.96410127
• SMILES: [Na+].[O-]C(=O)CCl
• Canonical SMILES: [O-]C(=O)CCl.[Na+]
• InChI: InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1
• InChIKey: FDRCDNZGSXJAFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloroacetate
• IUPAC Traditional name: potassium chloroacetate; sodium chloroacetate
• Synonyms: SODIUM CHLOROACETATE; Sodium chloroacetate; Chloroacetic acid sodium salt; Sodium chloroacetate; 氯乙酸 钠盐; 氯乙酸钠

Database IDs

• CAS Number: 3926-62-3
• EC Number: 223-498-3
• MDL Number: MFCD00002684
• Beilstein Number: 3597157
• Merck Index: 142112
• PubChem SID: 24854780; 162093162; 24857444
• PubChem CID: 23665759
• Wikipedia Title: Sodium_chloroacetate

CALCULATED PROPERTIES

• Acid pKa: 3.05571
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0975466
• LogD (pH = 7.4): -3.1535952
• Log P: 0.3139981
• Molar Refractivity: 28.234 cm^3
• Polarizability: 6.87275 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 °C (dec.)(lit.); ca 199°C dec.
• Flash Point: 270°C(518°F)

Safety Information

• RTECS: AG1400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2659; UN2659
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-38-50
• Safety Statements: 22-37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H400
• GHS Precautionary statements: P273-P301 + P310; P280-P301+P310-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2659 6.1/PG 3

Product Information

• Purity: ≥97.0% (NT); 98%
• Grade: purum
• Impurities: ≤2% free chloroacetic acid
• Linear Formula: ClCH2COONa

DETAILS

MP Biomedicals - 05201832

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291773

Packaging
1, 3 kg in poly bottle
25 g in poly bottle

REFERENCES

• A convenient method for the conversion of arylamines to the corresponding N,N-diacetic acids is by lithiation followed by reaction with sodium chloroacetate. For discussion and limitations, see: Synthesis, 548 (1989).