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| CAS No.: | 459-23-4 |
|---|---|
| Name: | 4-FLUOROBENZALDEHYDE OXIME |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6FNO |
| Molecular Weight: | 139.129 |
| Synonyms: | p-Fluorobenzaldehyde oxime;4-Fluorobenzaldoxime; |
| EINECS: | 209-628-1 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 82-85 °C |
| Boiling Point: | 194.9 °C at 760 mmHg |
| Flash Point: | 71.7 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 32.59000 |
| LogP: | 1.63380 |
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Specification
The Benzaldehyde, p-fluoro-, oxime, with the CAS registry number 459-23-4, is also known as syn-4-Fluorobenzaldoxime. It belongs to the product categories of Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes. This chemical's molecular formula is C7H6FNO and molecular weight is 139.13. What's more, its systematic name is called 4-Fluorobenzaldehyde oxime.
Physical properties about Benzaldehyde, p-fluoro-, oxime are: (1)ACD/LogP: 2.03; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.61; (6)ACD/BCF (pH 7.4): 20.61; (7)ACD/KOC (pH 5.5): 303.55; (8)ACD/KOC (pH 7.4): 303.5; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.59 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 36.02 cm3; (15)Molar Volume: 121.4 cm3; (16)Polarizability: 14.28×10-24 cm3; (17)Surface Tension: 35 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 71.7 °C; (20)Enthalpy of Vaporization: 45.58 kJ/mol; (21)Boiling Point: 194.9 °C at 760 mmHg; (22)Vapour Pressure: 0.27 mmHg at 25 °C.
Preparation of Benzaldehyde, p-fluoro-, oxime: this chemical can be prepared by 4-fluoro-benzaldehyde. This reaction needs reagents NH2OH*HCl and Na2CO3 at temperature of 60 °C for 1 hour.The solvents are ethanol and H2O. The reaction equation is as followed:
Uses of Benzaldehyde, p-fluoro-, oxime: it can be used to produce other chemicals. For example, it is used to produce 4-(4-fluorophenyl)-2,7-dioxa-3-azabicyclo[3,3,0]oct-3-ene. The reaction occurs with reagents 2,5-dihydro-furan, 11 percent sodium hypochlorite and triethylamine at 0 °C for 3 hours. The yield is 65 %. The reaction equation is as followed:
![Benzaldehyde, p-fluoro-, oxime can be used to produce 4-(4-fluorophenyl)-2,7-dioxa-3-azabicyclo[3,3,0]oct-3-ene.](/UserFilesUpload/Uses of Benzaldehyde, p-fluoro-, oxime.jpg)
When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed. It is also irritanting and may cause inflammation to the skin or other mucous membranes. So we should wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(\C=N\O)cc1
(2) InChI: InChI=1/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+
(3) InChIKey: FSKSLWXDUJVTHE-WEVVVXLNBK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 750mg/kg (750mg/kg) | Medicina Experimentalis. Vol. 11, Pg. 137, 1964. Link to PubMed |