calcium dihydrate fluorophosphonate

• ChemBase ID: 94336
• Molecular Formular: CaFH4O5P
• Molecular Mass: 174.0789242
• Monoisotopic Mass: 173.94062906
• SMILES: [Ca+2].P(=O)([O-])([O-])F.O.O
• Canonical SMILES: [O-]P(=O)(F)[O-].O.O.[Ca+2]
• InChI: InChI=1S/Ca.FH2O3P.2H2O/c;1-5(2,3)4;;/h;(H2,2,3,4);2*1H2/q+2;;;/p-2
• InChIKey: NBTASZQYZYVJAU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dihydrate fluorophosphonate
• IUPAC Traditional name: calcium dihydrate fluorophosphate; calcium(2+) dihydrate fluoro-phosphite ion
• Synonyms: Calcium fluorophosphate hydrate; Calcium fluorophosphate dihydrate; Calcium monofluorophosphate dihydrate 99%; 水合氟磷酸钙; 氟磷酸钙 二水合物

Database IDs

• CAS Number: 37809-19-1
• EC Number: 232-187-1
• MDL Number: MFCD05863737; MFCD00151007
• PubChem SID: 24867273; 162080990
• PubChem CID: 16212847

CALCULATED PROPERTIES

• Acid pKa: 0.10044052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0146842
• LogD (pH = 7.4): -4.2029057
• Log P: -0.54229677
• Molar Refractivity: 11.3452 cm^3
• Polarizability: 5.1281486 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents: insoluble
• Apperance: powder; Powder

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3288
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-34; 22-36/37/38
• Safety Statements: 26-27-28-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• 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

Product Information

• Linear Formula: CaFPO3·2H2O

DETAILS

Sigma Aldrich - 436046

Packaging
10 g in poly bottle