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Name |
4-Chloro-3-nitrobenzonitrile |
EINECS | 213-364-2 |
CAS No. | 939-80-0 | Density | 1.479 g/cm3 |
PSA | 69.61000 | LogP | 2.64308 |
Solubility | Slightly soluble in water | Melting Point |
98-100 °C(lit.) |
Formula | C7H3ClN2O2 | Boiling Point | 284.758 °C at 760 mmHg |
Molecular Weight | 182.566 | Flash Point | 126.017 °C |
Transport Information | N/A | Appearance | light yellow crystalline powder |
Safety | 26-36 | Risk Codes | 36/37/38-20/21/22 |
Molecular Structure | Hazard Symbols | Xi,Xn | |
Synonyms |
2-Chloro-5-cyanonitrobenzene;3-Nitro-4-chlorobenzonitrile;4-Cyano-2-nitro-1-chlorobenzene; |
Article Data | 30 |
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid In methanol Solvent; Large scale; | 95% |
With sulfuric acid; potassium nitrate at 3 - 5℃; for 3h; | 88% |
With nitronium tetrafluoborate In acetonitrile at 0 - 20℃; for 20h; | 75.47% |
4-chloro-3-nitrobenzamide
4-chloro-3-nitrobenzonitrile
Conditions | Yield |
---|---|
With trimethylsilyl methanesulfonate; phosphorus pentoxide at 70 - 75℃; for 3h; further reagents; | 87% |
With trichlorophosphate at 170℃; | |
With Hexamethyldisiloxane; phosphorus pentoxide In chloroform for 2h; Inert atmosphere; Reflux; |
4-chloro-3-nitro-benzaldehyde phenylhydrazone
A
4-chloro-3-nitrobenzonitrile
B
N,N-dimethyl-N'-phenylcarbamimidic chloride
Conditions | Yield |
---|---|
With dichloromethylenedimethyliminium chloride In 1,2-dichloro-ethane 1.) room temp., 1 h, 2.) reflux, 4 h; | A 87% B n/a |
4-chloro-3-nitro-benzaldehyde
4-chloro-3-nitrobenzonitrile
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride; ammonium acetate for 0.05h; Microwave irradiation; Neat (no solvent); | 81% |
Conditions | Yield |
---|---|
With sodium carbonate In water; N,N-dimethyl-formamide at 120℃; for 18h; | 74% |
4-bromo-1-chloro-2-nitrobenzene
formamide
4-chloro-3-nitrobenzonitrile
Conditions | Yield |
---|---|
With 1,3,5-trichloro-2,4,6-triazine; palladium on activated charcoal; potassium carbonate; triphenylphosphine at 25 - 130℃; for 12.1667h; | 74% |
Nitroethane
4-chloro-3-nitro-benzaldehyde
A
4-chloro-3-nitrobenzonitrile
B
2-chloro-5-hydroxyiminomethylnitrobenzene
C
1-chloro-2-nitro-4-((E)-2-nitro-propenyl)-benzene
Conditions | Yield |
---|---|
With ammonium acetate In acetic acid under 760 Torr; for 2h; Heating; | A n/a B n/a C 56% |
Conditions | Yield |
---|---|
durch Austausch von NH2 gegen CN nach Sandmeyer; |
Conditions | Yield |
---|---|
at 5℃; |
The Benzonitrile,4-chloro-3-nitro- with the CAS number 939-80-0 is also called 2-Chloro-5-cyanonitrobenzene. Both the systematic name and IUPAC name are 4-chloro-3-nitrobenzonitrile. Its molecular formula is C7H3ClN2O2. The EINECS registry number is 213-364-2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C6 to C7; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.
The properties of the Benzonitrile,4-chloro-3-nitro- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.867; (4)ACD/LogD (pH 7.4): 1.867; (5)ACD/BCF (pH 5.5): 15.441; (6)ACD/BCF (pH 7.4): 15.441; (7)ACD/KOC (pH 5.5): 246.871; (8)ACD/KOC (pH 7.4): 246.871; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 42.181 cm3; (15)Molar Volume: 123.412 cm3; (16)Polarizability: 16.722×10-24cm3; (17)Surface Tension: 62.662 dyne/cm; (18)Enthalpy of Vaporization: 52.376 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-chloro-benzonitrile. This reaction needs reagent nitric acid at temperature of 0 °C.
Uses: This chemical can react with butylamine to prepare 4-butylamino-3-nitro-benzonitrile. This reaction needs reagent ethanol.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C#N)[N+](=O)[O-])Cl
(2)InChI: InChI=1/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
(3)InChIKey: XBLPHYSLHRGMNW-UHFFFAOYAQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 2050mg/kg (2050mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 909, 1986. |