Basic Information | Post buying leads | Suppliers |
Name |
Ellagic acid hydrate |
EINECS | 207-508-3 |
CAS No. | 314041-08-2 | Density | N/A |
PSA | 159.80000 | LogP | 1.18420 |
Solubility | N/A | Melting Point |
>300 °C(lit.)
|
Formula | C14H6O8.H2O | Boiling Point | 871.2 °C at 760 mmHg |
Molecular Weight | 320.21 | Flash Point | 480.7 °C |
Transport Information | N/A | Appearance | green to beige powder |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione hydrate;[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-, hydrate (1:1);Ellagic acid hydrate; |
The Ellagic acid hydrate, with the CAS registry number 314041-08-2 and EINECS registry number 207-508-3, has the systematic name of 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione hydrate. It is a kind of green to beige powder, and belongs to the following product categories: Alcohols; Monomers; Polymer Science. And the molecular formula of the chemical is C14H6O8.H2O.
The characteristics of Ellagic acid hydrate are as followings: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.59; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 9; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 98.75 Å2; (10)Flash Point: 480.7 °C; (11)Enthalpy of Vaporization: 132.65 kJ/mol; (12)Boiling Point: 871.2 °C at 760 mmHg; (13)Vapour Pressure: 1.98E-32 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O.O
(2)InChI: InChI=1/C14H6O8.H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;/h1-2,15-18H;1H2
(3)InChIKey: UOZZJRXBNGVIKO-UHFFFAOYAJ