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- Name Calcium benzoate
- EINECS218-235-4
- CAS No. 2090-05-3
- Density1.42[at 20℃]
- PSA52.60000
- LogP2.61540
- SolubilitySoluble in water (2.6 g/100ml at 0°C).
- Melting PointN/A
- FormulaC14H12CaO4
- Boiling Point249.3 °C at 760 mmHg
- Molecular Weight282.309
- Flash Point111.4 °C
- Transport InformationN/A
- AppearanceN/A
- Safety
- Risk CodesR34; R21/22
- Molecular Structure
- Hazard Symbols
C - SynonymsC
Calcium benzoate Synthetic route
| Conditions | Yield |
|---|---|
| With calcium(II) chloride dihydrate In methanol; water Alkaline conditions; | 95% |
| Conditions | Yield |
|---|---|
| In dichloromethane Mn(O2CPh)2*2H2O, Ca(O2CPh)2, salicylhydroxamic acid (1:1:1 ratio) reacted in the presenced of NEt3 (3 equiv.); filtered; concd. by evapn.; | 55% |
| Conditions | Yield |
|---|---|
| With triethylamine for 0.5h; | 20% |
| Conditions | Yield |
|---|---|
| Thermolysis; | |
| durch trockne Destillation; |
| Conditions | Yield |
|---|---|
| With Ca(OD)2 at 300℃; |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; sodium chloride | |
| With sulfuryl dichloride; sodium sulfate | |
| With sodium benzoate; sulfuryl dichloride |
- 2090-05-3
calcium benzoate
A
- 552-16-9
ortho-nitrobenzoic acid
B
- 121-92-6
3-nitrobenzoic acid
C
- 62-23-7
4-nitro-benzoic acid
| Conditions | Yield |
|---|---|
| With oxygen; Nitrogen dioxide; ozone In 1,2-dichloro-ethane at 0℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With oxygen; Nitrogen dioxide; ozone In 1,2-dichloro-ethane at 0℃; for 1h; Product distribution; Mechanism; |
| Conditions | Yield |
|---|---|
| bei der Destillation; |
- 2090-05-3
calcium benzoate
Calcium benzoate Specification
The Calcium benzoate with the CAS number 2090-05-3 is also called Benzoic acid, calciumsalt (2:1). Its EINECS registry number is 218-235-4. The molecular formula is C14H12CaO4. This chemical is refers to the calcium salt of benzoic acid. It is used as a preservative in the food industry.
Properties of the Calcium benzoate computed from structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 0; (4)Exact Mass: 282.0205; (5)MonoIsotopic Mass: 282.0205; (6)Topological Polar Surface Area: 80.3; (7)Heavy Atom Count: 19; (8)Formal Charge: 0; (9)Complexity: 98; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
(2)InChI: InChI=1/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
(3)InChIKey: NSQPPSOSXWOZNH-NUQVWONBAQ
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