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| CAS No.: | 4316-93-2 |
|---|---|
| Name: | 4,6-Dichloro-5-nitropyrimidine |
| Article Data: | 19 |
| Molecular Structure: | |
|
|
|
| Formula: | C4HCl2N3O2 |
| Molecular Weight: | 193.977 |
| Synonyms: | NSC 89693;4,6-Dichloro-5-Nitro-Pyrimidine; |
| EINECS: | 224-340-6 |
| Density: | 1.737 g/cm3 |
| Melting Point: | 100-103 °C(lit.) |
| Boiling Point: | 325.8 °C at 760 mmHg |
| Flash Point: | 150.8 °C |
| Appearance: | Yellow crystalline solid |
| Hazard Symbols: |
 Xi,  T
|
| Risk Codes: | 36/37/38-23/24/25 |
| Safety: | 26-36-45-36/37/39-7/9 |
| PSA: | 71.60000 |
| LogP: | 2.21480 |
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| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine; trichlorophosphate at 6 - 100℃; for 5h; Temperature; Reagent/catalyst; | 97% |
| With N,N-dimethyl-aniline; trichlorophosphate for 2h; Heating; | 82% |
| With dmap; thionyl chloride; bis(trichloromethyl) carbonate for 14h; Reflux; Green chemistry; | 72% |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-aniline; trichlorophosphate | 58% |
- 63447-42-7
5-nitro-1H-pyrimidine-4,6-dione
- 121-69-7
N,N-dimethyl-aniline
A
- 4316-93-2
4,6-dichloro-5-nitropyrimidine
B
- 54660-13-8
6-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
| Conditions | Yield |
|---|---|
| With trichlorophosphate |
- 63447-42-7
5-nitro-1H-pyrimidine-4,6-dione
- 4316-93-2
4,6-dichloro-5-nitropyrimidine
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-aniline; trichlorophosphate |
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine; trichlorophosphate In toluene Reflux; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; triethylamine; trichlorophosphate |
- 4316-93-2
4,6-dichloro-5-nitropyrimidine
- 103-49-1
dibenzylamine
- 882272-97-1
N,N-dibenzyl-6-chloro-5-nitropyrimidine-4-amine
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0℃; for 2.5h; Inert atmosphere; | 100% |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 16h; | 90% |
| In dichloromethane at 0℃; for 1.5h; | 83.06% |
| Conditions | Yield |
|---|---|
| With tin(ll) chloride In ethanol for 1h; Heating; | 99% |
| With tin(ll) chloride In ethanol for 0.333333h; Heating; | 91% |
| With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 4h; | 86% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 8h; | 98.2% |
- 4316-93-2
4,6-dichloro-5-nitropyrimidine
- 62-53-3
aniline
- 54706-01-3
5-nitro-N4,N6-diphenylpyrimidine-4,6-diamine
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; | 98% |
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Chemistry
Molecular Structure of Pyrimidine, 4,6-dichloro-5-nitro- (CAS NO.4316-93-2):
.png)
IUPAC Name: 4,6-dichloro-5-nitropyrimidine
Empirical Formula: C4HCl2N3O2
Molecular Weight: 193.98
H bond acceptors: 5
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 71.6 Å2
Index of Refraction: 1.611
Molar Refractivity: 38.77 cm3
Molar Volume: 111.6 cm3
Surface Tension: 69.9 dyne/cm
Density: 1.737 g/cm3
Flash Point: 150.8 °C
Enthalpy of Vaporization: 54.53 kJ/mol
Boiling Point: 325.8 °C at 760 mmHg
Vapour Pressure: 0.000428 mmHg at 25°C
EINECS: 224-340-6
Melting point: 100-103 °C(lit.)
Product Categories: APIs & Intermediate; Pyrimidine; Heterocycles; Pyrimidines; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; PyrimidinesHeterocyclic Building Blocks
InChI
InChI=1/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H
Smiles
c1(c(ncnc1Cl)Cl)[N+](=O)[O-]
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 28mg/kg (28mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12158, |
Safety Profile
Hazard Codes: 
Xi,
T
Risk Statements: 36/37/38-23/24/25
R36/37/38:Irritating to eyes, respiratory system and skin.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-45-36/37/39-7/9
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
WGK Germany: 3
RTECS: UV8258000
Specification
Pyrimidine, 4,6-dichloro-5-nitro- , with CAS number of 4316-93-2, can be called 4,6-Dichloro-5-nitropyrimidine ; 4,6-Dichlor-5-nitropyrimidin . It is a yellow crystalline solid.