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Benzaldehyde, p-fluoro-, oxime

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Name

Benzaldehyde, p-fluoro-, oxime

EINECS 209-628-1
CAS No. 459-23-4 Density 1.14 g/cm3
PSA 32.59000 LogP 1.63380
Solubility N/A Melting Point 82-85 °C
Formula C7H6FNO Boiling Point 194.9 °C at 760 mmHg
Molecular Weight 139.129 Flash Point 71.7 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 459-23-4 (Benzaldehyde, p-fluoro-, oxime) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

p-Fluorobenzaldehyde oxime;4-Fluorobenzaldoxime;

Article Data 31

Benzaldehyde, p-fluoro-, oxime 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:

Benzaldehyde, p-fluoro-, oxime can be prepared by 4-fluoro-benzaldehyde.

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.

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

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