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| CAS No.: | 921-62-0 |
|---|---|
| Name: | 6-PHOSPHOGLUCONIC ACID BARIUM SALT |
| Molecular Structure: | |
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|
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| Formula: | C6H13O10P |
| Molecular Weight: | 276.137 |
| Synonyms: | Gluconicacid, 6-(dihydrogen phosphate), D- (8CI);6-Phospho-D-gluconic acid;6-Phosphogluconic acid;D-Gluconic acid 6-phosphate;D-Gluconic acid-6-phosphate;6-O-phosphonohexonic acid;hexonic acid, 6-(dihydrogen phosphate);Gluconic acid-6-phosphate;6-Phospho-gluconate; |
| EINECS: | 213-069-9 |
| Density: | 1.983 g/cm3 |
| Boiling Point: | 774.8 °C at 760 mmHg |
| Flash Point: | 422.4 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22 |
| Safety: | 28 |
| PSA: | 406.56000 |
| LogP: | -7.66880 |
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Specification
The D-Gluconic acid,6-(dihydrogen phosphate), with the CAS registry number 921-62-0 and EINECS registry number 213-069-9, has the systematic name of 6-O-phosphonohexonic acid. It is also called (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid. And the molecular formula of the chemical is C6H13O10P.
The characteristics of D-Gluconic acid,6-(dihydrogen phosphate) are as followings: (1)ACD/LogP: -3.25; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -8.03; (4)ACD/LogD (pH 7.4): -8.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 117.79 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 49.07 cm3; (15)Molar Volume: 139.2 cm3; (16)Polarizability: 19.45×10-24cm3; (17)Surface Tension: 134.6 dyne/cm; (18)Density: 1.983 g/cm3; (19)Flash Point: 422.4 °C; (20)Enthalpy of Vaporization: 128.57 kJ/mol; (21)Boiling Point: 774.8 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-27 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed. Therefore, you had better wash immediately with plenty of soap-suds after contacting with skin.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
(2)InChI: InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
(3)InChIKey: BIRSGZKFKXLSJQ-UHFFFAOYAM