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100-17-4
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Basic Information
CAS No.: 100-17-4
Name: 4-Nitroanisole
Article Data: 364
Molecular Structure:
Molecular Structure of 100-17-4 (4-Nitroanisole)
Formula: C7H7NO3
Molecular Weight: 153.137
Synonyms: Anisole,p-nitro- (8CI);1-Methoxy-4-nitrobenzene;4-Methoxy-1-nitrobenzene;4-Methoxynitrobenzene;4-Nitro-1-methoxybenzene;4-Nitroanisole;4-Nitromethoxybenzene;4-Nitrophenyl methyl ether;Methyl 4-nitrophenyl ether;Methyl p-nitrophenyl ether;NSC 5507;p-Methoxynitrobenzene;p-Nitroanisole;p-Nitrobenzene methyl ether;p-Nitromethoxybenzene;
EINECS: 202-825-3
Density: 1.222 g/cm3
Melting Point: 51-53 °C
Boiling Point: 260 °C at 760 mmHg
Flash Point: 134.6 °C
Solubility: 0.468 g/L (20 °C) in water
Appearance: Beige crystalline solid
Hazard Symbols: HarmfulXn
Risk Codes: 52/53-68
Safety: 61-36/37
Transport Information: UN 3458 6.1/PG 3
PSA: 55.05000
LogP: 2.12660
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Conditions
ConditionsYield
In various solvent(s) at 125℃; for 0.0583333h; microwave irradiation;100%
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4-nitro-phenol

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dimethyl sulfate

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para-methoxynitrobenzene

Conditions
ConditionsYield
With sulfuric acid; sodium hydroxide In water at 65℃; pH=9.5; Temperature; Reagent/catalyst;99.01%
With poly(ethylene glycol) 400; sodium hydroxide at 110℃; for 8h;95%
With aluminum oxide; potassium hydroxide for 5h; microwave irradiation;89%
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sodium methylate

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4-chlorobenzonitrile

100-17-4

para-methoxynitrobenzene

Conditions
ConditionsYield
In methanol at 40 - 60℃; for 1h; Temperature; Large scale;99%
With Amberlyst A27 In toluene at 65℃; for 4h;70%
[1,3-{bis-N-(N-methylimidazolylidene)methyl}-5-methylbenzenecopper dibromide] In ethyl acetate for 12h; Conversion of starting material; Heating / reflux;70%
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4-nitro-phenol

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methyl iodide

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para-methoxynitrobenzene

Conditions
ConditionsYield
With potassium hydroxide In dimethyl sulfoxide Ambient temperature;99%
Stage #1: 4-nitro-phenol With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetone for 0.166667h;
Stage #2: methyl iodide In acetone at 20℃; for 4h;		98%
With potassium carbonate In N,N-dimethyl-formamide at 20℃;98%
681-84-5

tetramethylorthosilicate

350-46-9

4-Fluoronitrobenzene

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para-methoxynitrobenzene

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride at 80℃; for 0.5h;99%
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phenyl trimethylsiloxane

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Conditions
ConditionsYield
With tetrabutyl ammonium fluoride at 80℃;98%
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methanol

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4-chlorobenzonitrile

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para-methoxynitrobenzene

Conditions
ConditionsYield
With sodium hydroxide at 70 - 80℃; for 2h; Large scale;97.2%
With sodium hydroxide at 70 - 80℃; for 2h; Large scale;97.2%
With ammonia; sodium hydroxide at 10 - 20℃; for 12h; Autoclave;97.5%
100-66-3

methoxybenzene

100-17-4

para-methoxynitrobenzene

Conditions
ConditionsYield
With sodium nitrate In neat (no solvent) at 20℃; for 0.05h; Green chemistry;97%
With 3-methyl-1-sulfonic acid imidazolium nitrate In dichloromethane at 20℃; for 0.0166667h;92%
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para-methoxynitrobenzene

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 20℃; for 10h;95%
With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h;95%
With oxygen; methyltrioxorhenium(VII) In acetonitrile for 5h; Heating;92%
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Conditions
ConditionsYield
With copper In 1-methyl-pyrrolidin-2-one at 250℃; for 0.25h;95%
With silver(I) acetate; potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 16h; Inert atmosphere;88%
With copper(l) iodide; triethylamine In dimethyl sulfoxide at 120℃; under 760.051 Torr; for 20h; Inert atmosphere; Schlenk technique;85%
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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

The p-Nitroanisole with CAS registry number of 100-17-4 is also known as 4-Nitro-1-methoxybenzene. The IUPAC name is 1-Methoxy-4-nitrobenzene. It belongs to product categories of Aromatic Ethers. Its EINECS registry number is 202-825-3. In addition, the formula is C7H7NO3 and the molecular weight is 153.15. This chemical is a beige crystalline solid and soluble in alcohol, ether, boiling petroleum ether, slightly soluble in cold petroleum ether and insoluble in water. Besides, it should be sealed in ventilated, cool place away from oxidants, reducing agents, acids and alkali. This chemical is used as dye and pharmaceutical intermediates, mainly for the production of amino-anisole, blue salt, vitamin b.

Physical properties about p-Nitroanisole are: (1)ACD/LogP: 2.03; (2)ACD/LogD (pH 5.5): 2.03; (3)ACD/LogD (pH 7.4): 2.03; (4)#H bond acceptors: 4  #H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.542; (7)Molar Refractivity: 39.47 cm3; (8)Molar Volume: 125.2 cm3; (9)Surface Tension: 42.2 dyne/cm; (10)Density: 1.222 g/cm3; (11)Flash Point: 134.6 °C; (12)Enthalpy of Vaporization: 47.76 kJ/mol; (13)Boiling Point: 260 °C at 760 mmHg; (14)Vapour Pressure: 0.0203 mmHg at 25 °C.

Preparation of p-Nitroanisole: it is prepared by reaction of 1-chloro-4-nitro-benzene with methanol; sodium salt. The reaction needs reagent amberlyst A27 and solvent toluene at the temperature of 60 °C. The yield is about 70%.

p-Nitroanisole is prepared by reaction of 1-chloro-4-nitro-benzene with methanol; sodium salt.

Uses of p-Nitroanisole: it is used to produce 2-iodo-4-nitro-anisole. The reaction occurs with reagent I2/F2 and solvents CHCl3, CCl3F at the temperature of 25 °C for 12 hours. The yield is about 80%.

p-Nitroanisole is used to produce 2-iodo-4-nitro-anisole.

When you are using this chemical, please be cautious about it. As a chemical, it is harmful to aquatic organisms that may cause long-term adverse effects in the aquatic environment. This chemical also has possible risk of irreversible effects. During using it, wear suitable protective clothing and gloves. Avoid release to the environment.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC=C(C=C1)[N+](=O)[O-]
2. InChI: InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
3. InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 698mg/kg (698mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Toxicology and Applied Pharmacology. Vol. 41, Pg. 216, 1977.
mouse LDLo oral 300mg/kg (300mg/kg)   Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 4, Pg. 91, 1962.
rat LD50 intraperitoneal 1400mg/kg (1400mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

GASTROINTESTINAL: OTHER CHANGES

LIVER: FATTY LIVER DEGERATION		 Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.
rat LD50 oral 2300mg/kg (2300mg/kg)   Trudy Leningradskogo Sanitarno-Gigienicheskogo Meditsinskogo Instituta. Vol. 128, Pg. 14, 1979.
rat LD50 skin > 16gm/kg (16000mg/kg) LIVER: FATTY LIVER DEGERATION

KIDNEY, URETER, AND BLADDER: OTHER CHANGES		 Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.