CAS No.6125-24-2,1-(PHENYL) 2-NITROETHANE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6125-24-2
Name:	1-(PHENYL) 2-NITROETHANE
Article Data:	146

Formula:	C₈H₉NO₂
Molecular Weight:	151.165
Synonyms:	(2-Nitroethyl)benzene;1-Nitro-2-phenylethane;1-Phenyl-2-nitroethane;2-Phenyl-1-nitroethane;2-Phenylnitroethane;NSC 23854;b-Phenylnitroethane;w-Nitroethylbenzene;
EINECS:	228-094-0
Density:	1.119 g/cm³
Melting Point:	56-58℃
Boiling Point:	260.5 °C at 760 mmHg
Flash Point:	118.8 °C
PSA:	45.82000
LogP:	2.02900

Synthetic route

: 102-96-5
(2-nitroethenyl)benzene

: 6125-24-2
2-Phenylnitroethane

Conditions

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%

: 5153-67-3
nitrostyrene

: 6125-24-2
2-Phenylnitroethane

Conditions

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

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%

...Expand

: 141377-54-0, 145920-96-3, 149495-00-1, 15990-45-1
2-nitro-1-phenylethan-1-ol

: 6125-24-2
2-Phenylnitroethane

Conditions

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

: 5153-67-3
nitrostyrene

: 95-54-5
1,2-diamino-benzene

: 6125-24-2
2-Phenylnitroethane

Conditions

Conditions	Yield
With benzaldehyde	95%
With benzaldehyde	95%

: 5153-67-3
nitrostyrene

A: 101280-71-1
1,3-dinitro-2,4-diphenyl-butane

B: 6125-24-2
2-Phenylnitroethane

Conditions

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

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

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

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

Conditions	Yield
With sodium hydride In methanol; dimethyl sulfoxide at 25℃; for 2h;	A 58% B n/a

...Expand

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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.

Uses of Benzene,(2-nitroethyl)-: it can be used to produce phenethylamine. This reaction will need reagents platinum, ethanol.

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