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29968-78-3

Basic Information
CAS No.: 29968-78-3
Name: 4-Nitrophenethylamine hydrochloride
Article Data: 6
Molecular Structure:
Molecular Structure of 29968-78-3 (4-Nitrophenethylamine hydrochloride)
Formula: C8H11ClN2O2
Molecular Weight: 202.641
Synonyms: Benzeneethanamine,4-nitro-, monohydrochloride (9CI);Phenethylamine, p-nitro-, monohydrochloride(8CI);4-Nitrobenzeneethanaminemonohydrochloride;p-Nitrophenethylaminehydrochloride;b-(p-Nitrophenyl)ethylaminehydrochloride;
EINECS: 249-980-3
Density: 1.206 g/cm3
Melting Point: 200 °C (dec.)(lit.)
Boiling Point: 307.2 °C at 760 mmHg
Flash Point: 139.6 °C
Appearance: light yellow crystal
Hazard Symbols: HarmfulXn
Risk Codes: 36/37/38-40
Safety: 22-24/25-36-26
PSA: 71.84000
LogP: 3.12150
Synthetic route
70079-91-3

1-azido-2-(4'-nitrophenyl)ethane

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
Stage #1: 1-azido-2-(4'-nitrophenyl)ethane With 1,3-diphenyl-disiloxane; triphenylphosphine at 20℃; for 24h; Staudinger Azide Reduction;
Stage #2: With water
Stage #3: With hydrogenchloride In 1,4-dioxane chemoselective reaction;
99%
Stage #1: 1-azido-2-(4'-nitrophenyl)ethane With triphenylphosphine at 110℃; for 20h; Staudinger Azide Reduction; Green chemistry;
Stage #2: With hydrogenchloride In 1,4-dioxane; diethyl ether Reagent/catalyst; Solvent; Green chemistry;
91%
6270-07-1

N-<2-(4-nitrophenyl)ethyl>acetamide

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With hydrogenchloride In ethanol; water for 20h; pH=1; Reflux; Large scale;84.7%
250266-58-1

C11H14N2O3

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With hydrogenchloride In methanol; water for 15h; pH=3; Solvent; pH-value; Reflux; Large scale;82.4%

C13H18N2O3

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With hydrogenchloride In methanol; water for 5h; pH=1; Reflux; Large scale;81.2%

C18H22N2O2

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With hydrogenchloride In propan-1-ol at 190℃; for 0.0833333h; Microwave irradiation; Green chemistry;74%
156-28-5

2-phenylethylamine hydrochloride

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With nitric acid
64-04-0

phenethylamine

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
With hydrogenchloride; sulfuric acid; nitric acid 2) ether; Multistep reaction;
949-99-5

4-nitro-3-phenyl-L-alanine

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: propan-1-ol / 20 - 190 °C / Green chemistry
2: hydrogenchloride / propan-1-ol / 0.08 h / 190 °C / Microwave irradiation; Green chemistry
View Scheme
100-27-6

2-(4-nitrophenyl)ethanol

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: triethylamine / dichloromethane / 5.5 h / -30 - 20 °C / Inert atmosphere
2.1: sodium azide / N,N-dimethyl-formamide / 20 h / 23 °C
3.1: triphenylphosphine / 20 h / 110 °C / Green chemistry
3.2: Green chemistry
View Scheme
20020-28-4

<(p-Nitrophenyl)ethyl>-β-sulfonic ester

29968-78-3

2-(4-nitrophenyl)ethylamine monohydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium azide / N,N-dimethyl-formamide / 20 h / 23 °C
2.1: triphenylphosphine / 20 h / 110 °C / Green chemistry
2.2: Green chemistry
View Scheme
Raw Materials
156-28-5
64-04-0
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Specification

The Benzeneethanamine,4-nitro-, hydrochloride (1:1), with the CAS registry number 29968-78-3, is also known as 4-Nitrophenethylamine HCl. It belongs to the product categories of Benzene Derivatives; Anilines, Aromatic Amines and Nitro Compounds; Pharmacetical; API Intermediates; Nitro / Nitriles. Its EINECS registry number is 249-980-3. This chemical's molecular formula is C8H11ClN2O2 and molecular weight is 202.63814. Its IUPAC name is called 2-(4-nitrophenyl)ethanamine hydrochloride. This chemical is used for pharmaceutical intermediates.

Physical properties of Benzeneethanamine,4-nitro-, hydrochloride (1:1): (1)ACD/LogP: 1.19; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.64; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Flash Point: 139.6 °C; (10)Enthalpy of Vaporization: 54.78 kJ/mol; (11)Boiling Point: 307.2 °C at 760 mmHg; (12)Vapour Pressure: 0.000737 mmHg at 25°C.

Uses of Benzeneethanamine,4-nitro-, hydrochloride (1:1): it can be used to produce N-[2-(4-nitrophenyl)ethyl]-4-chlorobutylamide at ambient temperature. This reaction will need reagent Et3N and solvent tetrahydrofuran with reaction time of 48 hours. The yield is about 52%.

Benzeneethanamine,4-nitro-, hydrochloride (1:1) can be used to produce N-[2-(4-nitrophenyl)ethyl]-4-chlorobutylamide

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1CCN)[N+](=O)[O-].Cl
(2)InChI: InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
(3)InChIKey: JVMHULJEYUQYSH-UHFFFAOYSA-N