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CAS No.: | 2565-87-9 |
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Name: | phosphocitrate |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C6H9O10P |
Molecular Weight: | 272.105 |
Synonyms: | Citricacid, dihydrogen phosphate (8CI);Citric acid, phosphate (6CI); |
Density: | 1.985 g/cm3 |
Melting Point: | >300℃ |
Boiling Point: | 457.6 °C at 760 mmHg |
Flash Point: | 230.5 °C |
PSA: | 188.47000 |
LogP: | -1.13150 |
The CAS registry number of 1,2,3-Propanetricarboxylicacid, 2-(phosphonooxy)- is 2565-87-9. In addition, the molecular formula is C6H9O10P and the molecular weight is 271.99. What's more, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about 1,2,3-Propanetricarboxylicacid, 2-(phosphonooxy)- are: (1)ACD/LogP: -1.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -7.8; (4)ACD/LogD (pH 7.4): -8.96; (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: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 133.47 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 46.19 cm3; (15)Molar Volume: 137 cm3; (16)Polarizability: 18.31 ×10-24cm3; (17)Surface Tension: 123.2 dyne/cm; (18)Density: 1.985 g/cm3; (19)Flash Point: 230.5 °C; (20)Enthalpy of Vaporization: 78.65 kJ/mol; (21)Boiling Point: 457.6 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)OC(C(=O)O)(CC(=O)O)CC(=O)O
(2)Std. InChI: InChI=1S/C6H9O10P/c7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)
(3)Std. InChIKey: XTRHYDMWPCTCKN-UHFFFAOYSA-N