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| CAS No.: | 52022-77-2 |
|---|---|
| Name: | 3-NITROPHENETHYL ALCOHOL |
| Molecular Structure: | |
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| Formula: | C8H9NO3 |
| Molecular Weight: | 167.164 |
| Synonyms: | Phenethylalcohol, m-nitro- (6CI);2-(3-Nitrophenyl)ethan-1-ol;2-(3-Nitrophenyl)ethanol;3-Nitrobenzeneethanol;3-Nitrophenethyl alcohol;3-Nitrophenylethyl alcohol;m-Nitrophenethyl alcohol;b-(m-Nitrophenyl)ethanol; |
| EINECS: | 257-611-2 |
| Density: | 1.27 g/cm3 |
| Melting Point: | 47-50 °C(lit.) |
| Boiling Point: | 298 °C at 760 mmHg |
| Flash Point: | 142.8 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 66.05000 |
| LogP: | 1.65280 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 586-39-0
1-nitro-3-vinyl-benzene
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| With water In acetonitrile for 0.166667h; Quantum yield; Irradiation; var. cosolvent, var. H2O concentration, isotope effect (ΦOH/ΦOD); | 100% |
| With water In acetonitrile for 0.166667h; Irradiation; | 100% |
| With sulfuric acid In ethanol at 25℃; Mechanism; | |
| With sulfuric acid In acetonitrile for 6h; Quantum yield; Irradiation; acidity dependence, other reagent, solvent isotope effect; |
- 10268-12-9
methyl 3-nitrophenylacetate
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| Stage #1: methyl 3-nitrophenylacetate In tetrahydrofuran; methanol at 0 - 20℃; Stage #2: With water In tetrahydrofuran; methanol | 90% |
| With sodium tetrahydroborate In tetrahydrofuran; methanol for 6h; Reagent/catalyst; Solvent; Reflux; | |
| With methanol; sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; |
- 5182-44-5
2-(3-chlorophenyl)ethanol
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); t-BuBrettPhos; tris(3,5-dioxaheptyl)amine; sodium nitrite In tert-butyl alcohol at 130℃; for 24h; regioselective reaction; | 80% |
- 1877-73-2
3-nitro-benzeneacetic acid
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| With borane-THF In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; | 68% |
| With dimethylsulfide borane complex In tetrahydrofuran Reflux; | 60% |
| With dimethylsulfide borane complex In tetrahydrofuran Reflux; | 60% |
- 15896-61-4
2-(4-amino-3-nitrophenyl)ethanol
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium nitrite anschliessendes Behandeln mit H3PO2; |
- 67-56-1
methanol
- 586-39-0
1-nitro-3-vinyl-benzene
A
- 52022-77-2
2-(3-nitrophenyl)ethanol
B
- 110435-89-7
1-(2-methoxyethyl)-3-nitrobenzene
| Conditions | Yield |
|---|---|
| With sulfuric acid In water; acetonitrile at 21℃; for 10h; Product distribution; Rate constant; Irradiation; investigation of the selectivity of the ring substituted phenethyl carbenium ion in the photoaddition of a binary aq. sol. of the corresponding alcohol; structural and nucleophilic effects are discussed; |
- 60-12-8
2-phenylethanol
A
- 100-27-6
2-(4-nitrophenyl)ethanol
B
- 15121-84-3
2-nitro-benzeneethanol
C
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| With nitric acid; urea 1.) from -12 deg C to -5 deg C, 20 min, 2.) reflux, 5 h; Yield given. Multistep reaction. Yields of byproduct given; | |
| With nitric acid; urea 1.) from -12 deg C to -5 deg C, 20 min, 2.) reflux, 5 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
- 92959-73-4
4-acetamido-3-nitrophenethyl acetate
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous HCl 2: NaNO2; aqueous HCl / anschliessendes Behandeln mit H3PO2 View Scheme |
- 3958-57-4
1-bromomethyl-3-nitrobenzene
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 5 h / 50 °C 2: hydrogenchloride / methanol / 20 °C 3: tetrahydrofuran; methanol / 0 - 20 °C View Scheme |
- 621-50-1
(3-nitrophenyl)acetonitrile
- 52022-77-2
2-(3-nitrophenyl)ethanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride / methanol / 20 °C 2: tetrahydrofuran; methanol / 0 - 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: acetic acid; sulfuric acid / water / 110 °C 2: dimethylsulfide borane complex / tetrahydrofuran / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid; acetic acid / water / 110 °C 2: dimethylsulfide borane complex / tetrahydrofuran / Reflux View Scheme |
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Specification
The CAS register number of Benzeneethanol,3-nitro- is 52022-77-2. It also can be called as 3-Nitrobenzeneethanol and the IUPAC name about this chemical is 2-(3-nitrophenyl)ethanol. The molecular formula about this chemical is C8H9NO3 and the molecular weight is 167.16. It belongs to the following product categories which include Alcohols; C7 to C8; Oxygen Compounds and so on.
Physical properties about Benzeneethanol,3-nitro- are: (1)ACD/LogP: 1.09; (2)ACD/LogD (pH 5.5): 1.09; (3)ACD/LogD (pH 7.4): 1.09; (4)ACD/BCF (pH 5.5): 3.96; (5)ACD/BCF (pH 7.4): 3.96; (6)ACD/KOC (pH 5.5): 93.21; (7)ACD/KOC (pH 7.4): 93.21; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 55.05 Å2; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 43.88 cm3; (14)Molar Volume: 131.5 cm3; (15)Polarizability: 17.39x10-24cm3; (16)Surface Tension: 53.6 dyne/cm; (17)Density: 1.27 g/cm3; (18)Flash Point: 142.8 °C; (19)Enthalpy of Vaporization: 56.8 kJ/mol; (20)Boiling Point: 298 °C at 760 mmHg; (21)Vapour Pressure: 0.000585 mmHg at 25 °C.
Preparation: this chemical can be prepared by 1-nitro-3-vinyl-benzene. This reaction needs irradiation. This reaction will need reagent of H2O and solvent of acetonitrile. The reaction time is 10 mins. The yield is about 100%.
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Uses of Benzeneethanol,3-nitro-: it can be used to produce Methyl-3-nitrophenethylether with sulfuric acid dimethyl ester. This reaction will need reagent of tetra-n-butylammonium iodide, 50percent aq. NaOH and solvent of benzene. This reaction needs heating. The reaction time is 6 days. The yield is about 60%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(c1)CCO
(2)InChI: InChI=1/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2
(3)InChIKey: PWZWTSYUZQZFKE-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2
(5)Std. InChIKey: PWZWTSYUZQZFKE-UHFFFAOYSA-N