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| CAS No.: | 705-60-2 |
|---|---|
| Name: | 1-Phenyl-2-nitropropene |
| Article Data: | 112 |
| Molecular Structure: | |
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| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | Benzene,(2-nitro-1-propenyl)- (9CI);Benzene, (2-nitropropenyl)- (6CI,7CI,8CI);(2-Nitro-1-propenyl)benzene;(2-Nitropropenyl)benzene;1-(2-Nitropropenyl)benzene;1-Phenyl-2-nitro-1-propene;1-Phenyl-2-nitro-2-methylethene;1-Phenyl-2-nitropropene;2-Nitro-1-phenyl-1-propene;2-Nitro-1-phenylpropene;2-Nitro-3-phenyl-2-propene;NSC 2014;b-Methyl-b-nitrostyrene; |
| EINECS: | 627-363-3 |
| Density: | 1.141 g/cm3 |
| Melting Point: | 64-67 |
| Boiling Point: | 263 °C at 760 mmHg |
| Flash Point: | 115.7 °C |
| Appearance: | Yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 45.82000 |
| LogP: | 2.84730 |
| Conditions | Yield |
|---|---|
| With 3-(diethylamino)propyltrimethoxysilane supported on silica-alumina at 100℃; for 4h; | 90% |
| With (2-hydroxyethyl)ammonium formate at 20℃; for 3h; Knoevenagel condensation; Ionic liquid; | 90% |
| With aminopropylated nanosilica for 24h; Henry reaction; Reflux; | 89% |
1-phenyl-2-nitro-1-propanol acetate
(2-nitroprop-1-enyl)benzene
| Conditions | Yield |
|---|---|
| With dmap In dichloromethane for 3h; | 88% |
| Conditions | Yield |
|---|---|
| With 4-(4-fluorophenyl)naphthalene-1,2-dione; oxygen at 80℃; for 12h; | 83% |
| Conditions | Yield |
|---|---|
| With copper(II) nitrate trihydrate In water; acetonitrile at 130℃; for 12h; | 39% |
| Conditions | Yield |
|---|---|
| With diethyl ether; mixture of gaseous nitrogen oxides |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 130 - 140℃; im geschlossenen Rohr; |
(1-Nitro-allyl)-benzene
(2-nitroprop-1-enyl)benzene
| Conditions | Yield |
|---|---|
| With triethylamine |
2-phenyl-1-nitroprop-1-ene
(2-nitroprop-1-enyl)benzene
| Conditions | Yield |
|---|---|
| With triethylamine |
(1,2-dibromo-2-nitro-propyl)-benzene
2-lithio-2-nitropropane
A
2-bromo-2-nitropropane
B
2,3-dimethyl-2,3-dinitrobutane
C
(2-nitroprop-1-enyl)benzene
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide Ambient temperature; | |
| In dimethyl sulfoxide for 0.166667h; Mechanism; Product distribution; Ambient temperature; also for other 1-aryl-1,2-dibromo-2-nitropropanes, also in the presence of p-dinitrobenzene or di-tert-butyl nitroxide; |
Butyl-(2-nitro-1-phenyl-propyl)-amine
A
(2-nitroprop-1-enyl)benzene
B
N-butylamine
| Conditions | Yield |
|---|---|
| In acetonitrile at 30℃; Equilibrium constant; other temp.; |
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The systematic name of 1-Phenyl-2-nitropropene is (2-nitroprop-1-en-1-yl)benzene. With the CAS registry number 705-60-2, it is also named as Benzene, 2-nitropropenyl-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Acyclic; Alkenes; Organic Building Blocks. It is yellow crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.02; (6)ACD/BCF (pH 7.4): 66.02; (7)ACD/KOC (pH 5.5): 698.44; (8)ACD/KOC (pH 7.4): 698.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 48 cm3; (15)Molar Volume: 142.9 cm3; (16)Polarizability: 19.03×10-24 cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Enthalpy of Vaporization: 48.06 kJ/mol; (19)Vapour Pressure: 0.0172 mmHg at 25°C.
Preparation of 1-Phenyl-2-nitropropene: It can be obtained by benzaldehyde and nitroethane. This reaction needs solvent benzene by heating. The reaction time is 15 hours. The yield is 83%.
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Uses of 1-Phenyl-2-nitropropene: It can react with phosphonic acid diisopropyl ester to get (1-hydroxy-2-methyl-1H-indol-3-yl)-phosphonic acid diisopropyl ester. This reaction needs reagent K2CO3 and solvent propan-2-ol at temperature of 60-70 °C. The reaction time is 6 hours. The yield is 80%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)C(=Cc1ccccc1)C
2. InChI:InChI=1/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
3. InChIKey:WGSVFWFSJDAYBM-UHFFFAOYAL
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 154mg/kg (154mg/kg) | Chemotherapy Vol. 11, Pg. 321, 1963. | |
| mouse | LD50 | oral | 1176mg/kg (1176mg/kg) | Chemotherapy Vol. 11, Pg. 321, 1963. | |
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953. | |
| rat | LDLo | intraperitoneal | 200mg/kg (200mg/kg) | Biochemical Pharmacology. Vol. 13, Pg. 285, 1964. |
