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| CAS No.: | 5743-12-4 |
|---|---|
| Name: | CAFFEINE |
| Molecular Structure: | |
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| Formula: | C8H10N4O2.H2O |
| Molecular Weight: | 212.21 |
| Synonyms: | 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-,monohydrate (9CI);3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate;1,3,7-Trimethylpurine-2,6-dione hydrate; |
| EINECS: | 200-362-1 |
| Density: | 1.23 |
| Melting Point: | 234-236.5 °C(lit.) |
| Boiling Point: | 416.8 °C at 760 mmHg |
| Flash Point: | 205.9 °C |
| Solubility: | 21.46g/L(25 oC) |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 22 |
| Safety: | 16-36/37-45 |
| Transport Information: | UN 1544 6.1/PG 3 |
| PSA: | 61.82000 |
| LogP: | -1.02930 |
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This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Specification
The CAS registry number of 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) is 5743-12-4. The IUPAC name is 1,3,7-trimethylpurine-2,6-dione hydrate. In addition, the molecular formula is C8H10N4O2.H2O and the molecular weight is 212.21. What's more, it should be stored in sealed container, and put in a cool and dry place. And the storage temperature is 2-8°C.
Physical properties about 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) are: (1)ACD/LogP: -0.13; (2)ACD/LogD (pH 5.5): -0.13; (3)ACD/LogD (pH 7.4): -0.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.22; (7)ACD/KOC (pH 7.4): 20.22; (8)#H bond acceptors: 6; (9)Polar Surface Area: 58.44 Å2; (10)Flash Point: 205.9 °C; (11)Enthalpy of Vaporization: 67.01 kJ/mol; (12)Boiling Point: 416.8 °C at 760 mmHg; (13)Vapour Pressure: 3.72E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. During using it, wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). And you should keep it away from sources of ignition and no smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)C)C.O
(2)InChI: InChI=1/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
(3)InChIKey: LCHGOKZNRDAXEK-UHFFFAOYAM