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CAS No.: | 2923-96-8 |
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Name: | 4-FLUORO-2-NITRO-BENZALDEHYDE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C7H4FNO3 |
Molecular Weight: | 169.112 |
Synonyms: | 4-Fluoro-2-nitrobenzaldehyde;NSC 96890; |
EINECS: | 220-884-3 |
Density: | 1.443 g/cm3 |
Melting Point: | 32-33 °C |
Boiling Point: | 294.2 °C at 760 mmHg |
Flash Point: | 131.7 °C |
PSA: | 62.89000 |
LogP: | 2.06960 |
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The 4-Fluoro-2-nitrobenzaldehyde with the cas number 2923-96-8 is also called Benzaldehyde,4-fluoro-2-nitro-. Its EINECS registry number is 220-884-3. The molecular formula is C7H4FNO3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.767; (4)ACD/LogD (pH 7.4): 1.767; (5)ACD/BCF (pH 5.5): 12.965; (6)ACD/BCF (pH 7.4): 12.965; (7)ACD/KOC (pH 5.5): 217.847; (8)ACD/KOC (pH 7.4): 217.847; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 39.545 cm3; (15)Molar Volume: 117.151 cm3; (16)Polarizability: 15.677×10-24cm3; (17)Surface Tension: 52.232 dyne/cm; (18)Enthalpy of Vaporization: 53.385 kJ/mol; (19)Vapour Pressure: 0.002 mmHg at 25°C.
Uses: This chemical can react with 2-cyano-acetamide to prepare 2-cyano-3-(4-fluoro-2-nitro-phenyl)-acrylamide. This reaction needs reagent piperidine and solvent methanol at heating condition. The reaction time is 2.0 hours. The yield is 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1F)N(=O)=O)C=O
(2)InChI: InChI=1/C7H4FNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
(3)InChIKey: ORCGMGUNVGVHDN-UHFFFAOYAY
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 140mg/kg (140mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03510, |