calcium difluoride

• ChemBase ID: 94331
• Molecular Formular: CaF2
• Molecular Mass: 78.0748064
• Monoisotopic Mass: 77.95939742
• SMILES: [Ca+2].[F-].[F-]
• Canonical SMILES: [F-].[F-].[Ca+2]
• InChI: InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2
• InChIKey: WUKWITHWXAAZEY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium difluoride
• IUPAC Traditional name: calcium(2+) difluoride; calcium difluoride
• Synonyms: Calcium(II) fluoride, precipitated; Calcium fluoride, precipitated; Calcium fluoride, Puratronic®; Calcium fluoride, Reagent Grade; Calcium fluoride, Vacuum Deposition Grade; Calcium fluoride, ultra dry; Calcium fluoride sputtering target, 12.7mm (0.5in) dia x 2.5mm (0.098in) thick; Calcium fluoride (naturally occurring mineral); Fluorite, naturally occurring mineral, approximately 1.5-4.8mm (0.06-0.19in); Calcium(II) fluoride, anhydrous 99.9%; CALCIUM FLUORIDE, OPTICAL GRADE; Calcium fluoride; Fluorite; Fluorspar; Calcium fluoride; 氟化钙,沉淀物; 氟化钙, Puratronic®; 氟化钙, 试剂级; 氟化钙, 真空沉积级; 氟化钙,超干; 氟化钙溅射靶, 12.7mm (0.5in) 直径 x 2.5mm (0.098in) 厚; 萤石, 天然矿物, 大约 0.06-0.19in; 氟石; 氟化钙

Database IDs

• CAS Number: 14542-23-5; 7789-75-5
• EC Number: 238-575-7; 232-188-7
• MDL Number: MFCD00010907
• Merck Index: 141667
• PubChem SID: 24845213; 162080985
• PubChem CID: 84512; 24617
• CHEBI ID: 35437
• Chemspider ID: 23019
• Unique Ingredient Identifier: O3B55K4YKI
• Wikipedia Title: Calcium_fluoride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.57
• LogD (pH = 7.4): -0.57
• Log P: -0.57
• Molar Refractivity: 0.0 cm^3
• Polarizability: 2.7365203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 3.09

PROPERTIES

Physical Property

• Solubility: 0.0015 g/100 mL (18 °C) ; 0.0016 g/100 mL (20 °C) in water; insoluble in acetone ; slightly soluble in acid; Insoluble in water. Soluble in ammonium salts. Soluble in conc. mineral acids with evolution of HF
• Apperance: -325 Mesh Powder; 3-6mm Pieces (melted); Grains; Powder; Powder, Ampouled under argon; Transparent Crystals; White crystalline solid (single crystals are transparent)
• Melting Point: 1360°C; 1402°C; 1403°C; 1418°C
• Boiling Point: 2500 °C(lit.); 2513°C; 2533°C; 2786°C; ca 2500°C
• Flash Point: Non-flammable
• Density: 3.18; 3.18 g/cm^3; 3.18 g/mL at 25 °C(lit.)
• Refractive Index: 1.4338; 1.434
• Solubility Product (Ksp): 3.9 x 10^-11

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• RTECS: EW1760000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R20, R22, R36, R37, R38
• Safety Statements: 26; 26-37; 26-37-60; S26, S36
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Reacts with conc. sulfuric acid to enhance hydrofluoric acid
• NFPA704:
  

  0

  0

  0
• LD50: 4250 mg/kg (oral, rat)
• GHS Hazard statements: H303; H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; 97%; 99%; 99.5% (metals basis); 99.9% (metals basis); 99.95% (metals basis); 99.985% (metals basis); 99.99% (metals basis)
• Grade: OPTICAL
• Cation Traces: As: ≤20 mg/kg
• Antion Traces: chloride (Cl-): ≤1000 mg/kg
• Loss on Drying: ≤0.1% loss on drying, 105°C
• Quality: natural
• Appearance: powder
• Empirical Formula (Hill Notation): CaF2

DETAILS

MP Biomedicals - 05207815

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1640

A useful fluorinating reagent in combination with KF, for alkyl halide to fluoride conversions. Enquire for reference.

REFERENCES

• In combination with KF, is a useful fluorinating agent for conversion of other alkyl halides to fluorides: J. Chem. Soc., Chem. Commun., 793 (1986).