lithium(1+) ion potassium (acetyloxy)phosphonate

• ChemBase ID: 132293
• Molecular Formular: C2H3KLiO5P
• Molecular Mass: 184.055281
• Monoisotopic Mass: 183.95152106
• SMILES: [Li+].CC(=O)OP(=O)([O-])[O-].[K+]
• Canonical SMILES: CC(=O)OP(=O)([O-])[O-].[Li+].[K+]
• InChI: InChI=1S/C2H5O5P.K.Li/c1-2(3)7-8(4,5)6;;/h1H3,(H2,4,5,6);;/q;2*+1/p-2
• InChIKey: RLQMPLKXFIXRCV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion potassium (acetyloxy)phosphonate
• IUPAC Traditional name: lithium(1+) ion potassium acetyl phosphate
• Synonyms: Acetyl phosphate lithium potassium salt; Lithium potassium acetyl phosphate

Database IDs

• CAS Number: 94249-01-1
• EC Number: 304-378-0
• MDL Number: MFCD00002134
• Beilstein Number: 5689718
• PubChem SID: 162226570; 24890415
• PubChem CID: 6098323

CALCULATED PROPERTIES

• Acid pKa: 1.2407073
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3149335
• LogD (pH = 7.4): -4.3853493
• Log P: -0.87721086
• Molar Refractivity: 21.56 cm^3
• Polarizability: 9.606694 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 63-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H361
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (elemental analysis); 90%
• Grade: technical grade
• Impurities: 10% acetic acid
• Linear Formula: CH3COOP(O)(OK)(OLi)