Benzoic acid calcium salt trihydrate
Basic information
- CAS
5743-30-6- Standard SMILES
O.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2]- InChIKey
HZQXCUSDXIKLGS-UHFFFAOYSA-L- Molecular formula
- C14H16CaO7
- Average molar mass
- 336.35 g/mol
- Monoisotopic mass
- 336.0521937
Names & identifiers
- Preferred name
- Benzoic acid calcium salt trihydrate
- IUPAC
- calcium;dibenzoate;trihydrate
- English name
- Calcium benzoate trihydrate
- Molecular formula
- C14H16CaO7
- Molecular weight
- 336.35
Names & synonyms
Calcium benzoate trihydrateBenzoic acid calcium salt trihydrate209829NC6ZUNII-209829NC6ZBenzoic acid calcium salt trihydrate [MI]DTXSID30206018RefChem:199768DTXCID301285095743-30-6calcium;dibenzoate;trihydrateBenzoic acid, calciumsalt, hydrate (2:1:3)Benzoic acid, calcium salt, trihydrate
Show more names
Calcium Benzoate (200 mg)
Benzoic acid, calcium salt, hydrate (2:1:3)SCHEMBL14629920Calcium benzoate--water (1/2/3)DB-230064F77908Q27253456
Database identifiers
- CAS
5743-30-6- PubChem CID
- 24212009
- DTXSID
DTXSID30206018- UNII
- 209829NC6Z
Properties
Computed structural properties
- Topological polar surface area
- 83.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 98
Physicochemical properties
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/2C7H6O2.Ca.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;;/h2*1-5H,(H,8,9);;3*1H2/q;;+2;;;/p-2
- InChIKey
- HZQXCUSDXIKLGS-UHFFFAOYSA-L
- SMILES
- [Ca+2].[O-]C(=O)c2ccccc2.[O-]C(=O)c1ccccc1.O.O.O
- FDA UNII
- 209829 NC6Z · 209829NC6Z
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- HS Code
- 2916310002 · 2916310002
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2916310002
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesCalcium Benzoate is a salt of Benzoic Acid (B203900) used in the synthesis of 1,3,4-oxadiazoles with pharmaceutical activity. Also used in the synthesis of selective human A3 adenosine receptor antagonists.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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