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Cas Database |
| Name |
Benzene,(2-nitroethyl)- |
EINECS | 228-094-0 |
| CAS No. | 6125-24-2 | Density | 1.119 g/cm3 |
| PSA | 45.82000 | LogP | 2.02900 |
| Solubility | N/A | Melting Point |
56-58℃ |
| Formula | C8H9NO2 | Boiling Point | 260.5 °C at 760 mmHg |
| Molecular Weight | 151.165 | Flash Point | 118.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(2-Nitroethyl)benzene;1-Nitro-2-phenylethane;1-Phenyl-2-nitroethane;2-Phenyl-1-nitroethane;2-Phenylnitroethane;NSC 23854;b-Phenylnitroethane;w-Nitroethylbenzene; |
Article Data | 146 |
Benzene,(2-nitroethyl)- Synthetic route
| Conditions | Yield |
|---|---|
| With polymer-bound NADH (2a) | 100% |
| With magnesium(II) perchlorate; "grafted NADH model" reagent In acetonitrile; benzene at 80℃; for 120h; | 100% |
| With tri(1-naphthyl)phosphonium tris(pentafluorophenyl)borohydride In dichloromethane-d2 for 12h; Reagent/catalyst; Glovebox; Sealed tube; | 100% |
| Conditions | Yield |
|---|---|
| With magnesium(II) perchlorate; model of NADH grafted on silica matrix In acetonitrile at 65℃; for 120h; | 100% |
| With sodium tetrahydroborate; silica gel In chloroform; isopropyl alcohol at 0 - 23℃; for 1.33333h; Inert atmosphere; | 99% |
| With hydrogen; tris(triphenylphosphine)rhodium(l) chloride In benzene at 50℃; under 2585.81 Torr; for 14h; | 98% |
- 5153-67-3
nitrostyrene
- 117390-40-6
5-carbamoyl thieno<2,3-b>pyridine
- 125056-17-9
bromo-8 octyl dimethylchlorosilane
- 6125-24-2
2-Phenylnitroethane
| Conditions | Yield |
|---|---|
| With magnesium(II) perchlorate; silice (Merck Kieselgel Art.:7734) Product distribution; multistep reaction; 1.) grafting on a silica matrix, reflux, in toluene, 12 h, 2.) reflux, toluene, 5 days. 3.) acetonitrile, 65 deg C, 5 days; reagent quqntity, reaction time varied; | 100% |
- 141377-54-0, 145920-96-3, 149495-00-1, 15990-45-1
2-nitro-1-phenylethan-1-ol
- 6125-24-2
2-Phenylnitroethane
| Conditions | Yield |
|---|---|
| With tri-n-butyl-tin hydride In water at 80℃; for 0.166667h; Microwave irradiation; Green chemistry; | 96% |
| (i) Ac2O, H2SO4, (ii) NaBH4, DMSO; Multistep reaction; | |
| Multi-step reaction with 3 steps 1: pyridine / 2 h / Ambient temperature 2: sodium carbonate / benzene / 5 h / Heating 3: 84 percent / 3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine, silica gel / benzene / 0.5 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: hydrogenchloride / water 2: sodium tetrahydroborate; silica gel / chloroform; isopropyl alcohol View Scheme |
| Conditions | Yield |
|---|---|
| With benzaldehyde | 95% |
| With benzaldehyde | 95% |
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate In water at 25℃; for 1h; | A 1.92 %Spectr. B 92.7% |
- 1393099-04-1
C14H23NO2Si
- 6125-24-2
2-Phenylnitroethane
| Conditions | Yield |
|---|---|
| With sodium cyanide; magnesium(II) perchlorate In dichloromethane; N,N-dimethyl-formamide at 20℃; for 2h; | 72% |
- 74737-94-3
<2-nitro-2-(phenylsulfonyl)ethyl>-benzene
- 6125-24-2
2-Phenylnitroethane
| Conditions | Yield |
|---|---|
| With 1-Benzyl-1,4-dihydronicotinamide In benzene for 42h; Irradiation; | 62% |
| With sodium dithionite; potassium carbonate; 1,1′-dioctyl-4,4′-bipyridinium In dichloromethane; water at 35℃; for 3h; | 62% |
| With sodium dithionite; potassium carbonate; 1,1′-dioctyl-4,4′-bipyridinium In dichloromethane; water at 35℃; for 3h; other α-nitro sulfones; other reaction conditions; also without viologen; | 62% |
- 17376-04-4
2-phenethyl iodide
- 6125-24-2
2-Phenylnitroethane
| Conditions | Yield |
|---|---|
| With silver(I) nitrite In water at 60℃; for 1.5h; Darkness; | 60% |
| With silver(I) nitrite; diethyl ether |
- 75-52-5
nitromethane
- 66310-10-9
N-benzyl-2,4,6-triphenylpyridinium tetrafluoroborate
A
- 6125-24-2
2-Phenylnitroethane
B
- 580-35-8
2,4,6-triphenylpyridine
| Conditions | Yield |
|---|---|
| With sodium hydride In methanol; dimethyl sulfoxide at 25℃; for 2h; | A 58% B n/a |
Benzene,(2-nitroethyl)- Specification
The Benzene,(2-nitroethyl)-, with CAS registry number 6125-24-2, belongs to the following product category: Ethanes/ethenes. It has the systematic name of (2-nitroethyl)benzene. Besides this, it is also called 1-Nitro-2-phenylethane. And the chemical formula of this chemical is C8H9NO2. What's more, its EINECS is 228-094-0.
Physical properties of Benzene,(2-nitroethyl)-: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 22.34; (6)ACD/BCF (pH 7.4): 18.89; (7)ACD/KOC (pH 5.5): 321.35; (8)ACD/KOC (pH 7.4): 271.76; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 41.82 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 16.58×10-24cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 118.8 °C; (20)Enthalpy of Vaporization: 49.82 kJ/mol; (21)Boiling Point: 260.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0122 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-nitro-ethyl)-benzene. This reaction will need reagents H2, Rh(PPh3)3Cl.
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Uses of Benzene,(2-nitroethyl)-: it can be used to produce phenethylamine. This reaction will need reagents platinum, ethanol.
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You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCc1ccccc1
(2)InChI: InChI=1/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: XAWCLWKTUKMCMO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
(5)Std. InChIKey: XAWCLWKTUKMCMO-UHFFFAOYSA-N
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