Calcium fluorophosphate dihydrate , CAS No.37809-19-1

CAS: 37809-19-1 Cat. No.: C978971 Molecular Weight: 174.077 EC Number: 626-028-9 PubChem CID: 16212847

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: O.O.[O-]P(=O)([O-])F.[Ca+2]
• IUPAC Name: calcium;fluoro-dioxido-oxo-λ5-phosphane;dihydrate
• InChIKey: NBTASZQYZYVJAU-UHFFFAOYSA-L
• INCHI: 1S/Ca.FH2O3P.2H2O/c;1-5(2,3)4;;/h;(H2,2,3,4);2*1H2/q+2;;;/p-2
• Isomeric SMILES: O.O.[O-]P(=O)([O-])F.[Ca+2]
• PubChem CID: 16212847
• Molecular Weight: 174.077

Taxonomic Classification

Taxonomy Tree

• Kingdom Inorganic compounds
  • Superclass Mixed metal/non-metal compounds
    • Class Alkaline earth metal oxoanionic compounds
      • Subclass Alkaline earth metal phosphonates

• Kingdom: Inorganic compounds
• Superclass: Mixed metal/non-metal compounds
• Class: Alkaline earth metal oxoanionic compounds
• Subclass: Alkaline earth metal phosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaline earth metal phosphonates
• Alternative Parents: Inorganic oxides Inorganic calcium salts
• Molecular Framework: Not available
• Substituents: Alkaline earth metal phosphonate - Inorganic calcium salt - Inorganic oxide - Inorganic salt
• Description: This compound belongs to the class of inorganic compounds known as alkaline earth metal phosphonates. These are inorganic compounds in which the largest oxoanion is phosphonate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 174.080 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 173.941 Da
• Monoisotopic Mass: 173.941 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 49.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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