1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid barium dihydride

• ChemBase ID: 133400
• Molecular Formular: C6H7BaFO7
• Molecular Mass: 347.4409832
• Monoisotopic Mass: 347.92282778
• SMILES: C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O.[Ba]
• Canonical SMILES: OC(=O)CC(C(C(=O)O)F)(C(=O)O)O.[Ba]
• InChI: InChI=1S/C6H7FO7.Ba/c7-3(4(10)11)6(14,5(12)13)1-2(8)9;/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: JZXYXUPAJRFPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid barium dihydride
• IUPAC Traditional name: fluorocitric acid barium dihydride
• Synonyms: DL-Fluorocitric acid barium salt

Database IDs

• CAS Number: 100929-81-5
• MDL Number: MFCD00079306
• PubChem SID: 162227677; 24894999
• PubChem CID: 16219377

CALCULATED PROPERTIES

• Acid pKa: 2.9825506
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.081941
• LogD (pH = 7.4): -9.571689
• Log P: -1.1467541
• Molar Refractivity: 35.27 cm^3
• Polarizability: 14.4601755 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-34
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1