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| CAS No.: | 447-43-8 |
|---|---|
| Name: | 4-FLUOROPHENYLGLYOXAL HYDRATE |
| Article Data: | 35 |
| Molecular Structure: | |
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|
|
| Formula: | C8H7FO3 |
| Molecular Weight: | 170.14 |
| Synonyms: | 1-(4-Fluorophenyl)-2,2-dihydroxyethanone; |
| EINECS: | -0 |
| Density: | 1.411±0.06 g/cm3(Predicted) |
| Melting Point: | 80 °C |
| Boiling Point: | 214.5 °C at 760 mmHg |
| Flash Point: | 80.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 43.37000 |
| LogP: | 1.14300 |
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- Total:38 Page 1 of 1 1
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Specification
The Ethanone, 1-(4-fluorophenyl)-2, 2-dihydroxy-, with the CAS registry number of 447-43-8, is also known as 4-Fluorophenylglyoxal hydrate. This chemical's molecular formula is C8H7FO3 and molecular weight is 170.14. What's more, its systematic name is called (4-Fluorophenyl)(oxo)acetaldehyde hydrate. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with oxidant.
Physical properties about Ethanone, 1-(4-fluorophenyl)-2, 2-dihydroxy- are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 4.56; (6)ACD/BCF (pH 7.4): 4.56; (7)ACD/KOC (pH 5.5): 103.18; (8)ACD/KOC (pH 7.4): 103.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Flash Point: 80.4 °C; (14)Enthalpy of Vaporization: 45.09 kJ/mol; (15)Boiling Point: 214.5 °C at 760 mmHg; (16)Vapour Pressure: 0.155 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(F)cc1)C=O.O
(2) InChI: InChI=1/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
(3) InChIKey: JZJXSEZCPBRRLU-UHFFFAOYAH