lithium(1+) ion 2-iodoacetate

• ChemBase ID: 138586
• Molecular Formular: C2H2ILiO2
• Molecular Mass: 191.88155
• Monoisotopic Mass: 191.92595685
• SMILES: [Li+].C(C(=O)[O-])I
• Canonical SMILES: [O-]C(=O)CI.[Li+]
• InChI: InChI=1S/C2H3IO2.Li/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1
• InChIKey: RZCFQIDTJPHHFJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-iodoacetate
• IUPAC Traditional name: lithium(1+) ion 2-iodoacetate
• Synonyms: Iodoacetic acid lithium salt; Lithium iodoacetate; 碘乙酸 锂盐

Database IDs

• CAS Number: 65749-30-6
• EC Number: 265-905-7
• MDL Number: MFCD00037273
• Beilstein Number: 4208524
• PubChem SID: 162232839; 24880936
• PubChem CID: 23677321

CALCULATED PROPERTIES

• Acid pKa: 3.0473845
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6969876
• LogD (pH = 7.4): -2.7464745
• Log P: 0.7222152
• Molar Refractivity: 36.5646 cm^3
• Polarizability: 10.381431 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~245 °C (dec.); 239 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 97%
• Impurities: ≤3% water
• Linear Formula: ICH2COOLi

DETAILS

Sigma Aldrich - 57857

Caution
May discolor to yellow on storage
Other Notes
Sales restrictions may apply
Packaging
1 kg in glass bottle
50 g in glass bottle