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CAS No.: | 609-31-4 |
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Name: | 2-NITRO-1-BUTANOL |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C4H9NO3 |
Molecular Weight: | 119.12 |
Synonyms: | 2-Nitro-1-butanol;2-Nitrobutanol;NSC 3635; |
EINECS: | 210-188-8 |
Density: | 1.132 g/cm3 |
Melting Point: | -47 °C |
Boiling Point: | 214.4 °C at 760 mmHg |
Flash Point: | 97.7 °C |
Appearance: | colourless liquid |
PSA: | 66.05000 |
LogP: | 0.55720 |
Conditions | Yield |
---|---|
Stage #1: 1-Nitropropane With sodium hydroxide In water at 30℃; Henry Nitro Aldol Condensation; Stage #2: formaldehyd In water at 30℃; for 2h; Solvent; Reagent/catalyst; Time; Henry Nitro Aldol Condensation; | 91.5% |
Stage #1: 1-Nitropropane With water; sodium hydroxide at 0 - 23℃; for 2h; Stage #2: formaldehyd at 0 - 23℃; for 1h; | 76% |
Stage #1: 1-Nitropropane With sodium hydroxide In water at 0 - 20℃; for 2.5h; Stage #2: formaldehyd In water at 20℃; for 7h; | 55% |
bis-(2-nitro-butoxy)-methane
2-nitro-1-butanol
Conditions | Yield |
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(i) BCl3, (ii) MeOH; Multistep reaction; |
1-tert-butoxy-2-nitro-butane
2-nitro-1-butanol
Conditions | Yield |
---|---|
(i) BCl3, (ii) MeOH; Multistep reaction; |
bis-(2-hydroxymethyl-2-nitro-butyl)-amine
A
2-nitro-1-butanol
Conditions | Yield |
---|---|
bei der Destillation unter vermindertem Druck; |
2-ethyl-4-[(hydroxymethyl-amino)-methyl]-2,4-dinitro-hexan-1-ol
A
2-nitro-1-butanol
Conditions | Yield |
---|---|
Destillation unter vermindertem Druck; |
2-nitro-1-butanol
2-aminobutanol
Conditions | Yield |
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With palladium 10% on activated carbon; hydrogen In methanol at 50 - 55℃; under 6000.6 - 7500.75 Torr; for 3h; Reagent/catalyst; Solvent; Temperature; | 91% |
In ethanol; toluene | 78% |
In ethanol | 41% |
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In dichloromethane at 0 - 20℃; for 8h; | 86% |
Conditions | Yield |
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In methanol | 81% |
Conditions | Yield |
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With phthalic anhydride Heating; | 79% |
With phthalic anhydride at 150 - 200℃; | 44% |
With phthalic anhydride at 180℃; under 75 Torr; | |
With phthalic anhydride |
The 1-Butanol, 2-nitro-, with the CAS registry number 609-31-4, is also known as 2-Nitro-1-butanol. Its EINECS number is 210-188-8. This chemical's molecular formula is C4H9NO3 and molecular weight is 119.12. What's more, its IUPAC name is 2-Nitrobutan-1-ol.
Physical properties of 1-Butanol, 2-nitro- are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 1.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.61; (8)ACD/KOC (pH 7.4): 18.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 28.09 cm3; (15)Molar Volume: 105.2 cm3; (16)Polarizability: 11.13×10-24 cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 97.7 °C; (20)Enthalpy of Vaporization: 52.42 kJ/mol; (21)Boiling Point: 214.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0343 mmHg at 25 °C.
Uses of 1-Butanol, 2-nitro-: it can be used to produce 2-nitro-but-1-ene. It will need reagent phthalic anhydride.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(CO)[N+](=O)[O-]
(2)InChI: InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
(3)InChIKey: MHIHRIPETCJEMQ-UHFFFAOYSA-N