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2-Nitrophenol

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Name

2-Nitrophenol

EINECS 201-857-5
CAS No. 88-75-5 Density 1.395 g/cm3
PSA 66.05000 LogP 1.82360
Solubility 2 g/L (25 °C) in water Melting Point 43-47 °C
Formula C6H5NO3 Boiling Point 215.8 °C at 760 mmHg
Molecular Weight 139.111 Flash Point 97.1 °C
Transport Information UN 1663 6.1/PG 3 Appearance yellow crystalline solid
Safety 26-61-45-36/37-16-7-36-28 Risk Codes 22-36/37/38-52/53-33-20/21/22-39/23/24/25-23/24/25-11
Molecular Structure Molecular Structure of 88-75-5 (2-Nitrophenol) Hazard Symbols HarmfulXn, ToxicT, FlammableF
Synonyms

Phenol,o-nitro- (8CI);2-Hydroxynitrobenzene;NSC 1552;o-Hydroxynitrobenzene;o-Nitrophenol;CCRIS 2314;CHEBI:16260;NSC 1552;Ortho-nitrophenol;

Article Data 527

2-Nitrophenol Synthetic route

4560-41-2

2-benzyloxynitrobenzene

A

100-44-7

benzyl chloride

B

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With lithium chloride In N,N-dimethyl-formamide for 22h; Heating;A 100%
B 98%
25458-47-3

methoxy-(2-nitro-phenoxy)-methane

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
sodium hydrogen sulfate; silica gel In dichloromethane at 20℃; for 1h;100%
With Montmorillonite K 10 In benzene at 25℃; for 5h;93%
4560-41-2

2-benzyloxynitrobenzene

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With pentamethylbenzene,; boron trichloride In dichloromethane at -78℃; for 0.333333h;100%
With methyl-phenyl-thioether; trifluoroacetic acid In toluene at 20℃; for 3h;97%
With thiophene; sodium hydrogen sulfate; silica gel for 4.5h; Heating;94%
With palladium diacetate; sodium hydride In N,N-dimethyl acetamide at 25℃; for 3h; Inert atmosphere;78%
With sulfosuccinic acid functionalized mesoporous silica In ethanol at 100℃;
98-95-3

nitrobenzene

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With [CuII2(μ-OH)(1,2-bis(2-(bis(2-pyridylmethyl)aminomethyl)-6-pyridyl)ethane)](ClO4)3 ; dihydrogen peroxide; triethylamine In water; acetonitrile at 50℃; for 40h; Catalytic behavior; Inert atmosphere;99%
bei der Einw. von Radiumstrahlen;
With H5PV2Mo10O40(1,11); oxygen at 140℃; under 1500.12 Torr; Kinetics; Further Variations:; Pressures; reagent concentration;
108-95-2

phenol

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With 1-methyl-2-pyridone; dinitrogen tetroxide; Nitrogen dioxide In acetonitrile98%
With nitric acid In 1,2-dichloro-ethane at 25℃; for 3h; Catalytic behavior; Kinetics; Reagent/catalyst; Solvent; Temperature; Time; regioselective reaction;98.3%
With ammonium cerium(IV) nitrate for 0.0333333h; microwave irradiation;95%
91-23-6

2-Nitroanisole

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With lithium chloride In N,N-dimethyl-formamide for 6h; Heating;98%
With water; hydrogen bromide; Aliquat 336 at 105℃; for 4.5h; Catalytic behavior;92%
With copper(I) oxide; sodium methylate In methanol at 185℃; for 12h; Autoclave;87%
With pyridine hydrochloride for 0.266667h; demethylation; microwave irradiation;65%
158813-51-5

tert-butyldimethyl(2-nitrophenoxy)silane

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With lithium acetate In water; N,N-dimethyl-formamide at 25℃; for 1.5h; Inert atmosphere;98%
sulfated SnO2 In methanol at 20℃; for 0.166667h;96%
With potassium-exchanged zirconium hydrogen phosphate In water; acetone at 60℃; for 3.5h; desilylation;76%
602-00-6

3-hydroxy-2-nitrobenzoic acid

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With copper In 1-methyl-pyrrolidin-2-one at 250℃; for 0.5h;98%
91493-71-9

benzenesulfonic acid-(2-nitro-phenyl ester)

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With potassium hydroxide In toluene; tert-butyl alcohol at 100℃; for 0.5h; Inert atmosphere;97%
55339-51-0

2-allyloxy-1-nitrobenzene

88-75-5

2-hydroxynitrobenzene

Conditions
ConditionsYield
With potassium hydroxide In methanol at 20℃; for 8h;96%
With palladium diacetate; sodium hydride In N,N-dimethyl acetamide; mineral oil at 10℃; for 8h; Inert atmosphere;92%
With palladium diacetate; sodium hydride In N,N-dimethyl acetamide at 20℃; for 4h; Inert atmosphere;72%

2-Nitrophenol Specification

The 2-Nitrophenol with CAS registry number of 88-75-5 is also known as Phenol, 2-nitro-. The IUPAC name and product name are the same. It belongs to product categories of Intermediates of Dyes and Pigments; Organics; Phenoles and thiophenoles; Analytical Chemistry; Indicator (pH); pH Indicators; Indicators; PH Indicators - Solids; Titration; Organic Building Blocks; Oxygen Compounds; Phenols; Alpha Sort; N; NA - NI; N-OAlphabetic; Volatiles/ Semivolatiles; N-PAlphabetic; Pesticides&Metabolites; Dye Intermediates. Its EINECS registry number is 201-857-5. In addition, the formula is C6H5NO3 and the molecular weight is 139.11.

Physical properties about 2-Nitrophenol are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 11.45; (6)ACD/BCF (pH 7.4): 4.15; (7)ACD/KOC (pH 5.5): 198.06; (8)ACD/KOC (pH 7.4): 71.84; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 34.67 cm3; (14)Molar Volume: 99.7 cm3; (15)Surface Tension: 60.2 dyne/cm; (16)Density: 1.395 g/cm3; (17)Flash Point: 97.1 °C; (18)Enthalpy of Vaporization: 47.06 kJ/mol; (19)Boiling Point: 215.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0987 mmHg at 25 °C.

Preparation of 2-Nitrophenol: it is prepared by reaction of nitrochlorobenzene with sodium hydroxide and sulfuric acid. The reaction has two steps of hydrolysis and acidification.

2-Nitrophenol is prepared by reaction of nitrochlorobenzene with sodium hydroxide and sulfuric acid.

Uses of 2-Nitrophenol: it is used to produce 3-(2-nitro-phenoxy)-propionic acid by reaction with oxetan-2-one. The reaction occurs with reagent NaOH and other condition of heating for 40 minutes. The yield is about 37%. This chemical is used as organic synthesis intermediate of medicine, dyes, rubber chemicals, photographic materials and also can be used as color pH indicator.

2-Nitrophenol is used to produce 3-(2-nitro-phenoxy)-propionic acid by reaction with oxetan-2-one.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It's harmful and has danger of very serious irreversible effects by inhalation, in contact with skin and if swallowed. Besides, it is highly flammable and harmful to aquatic organisms that may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition and avoid release to the environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident happens or you feel unwell seek medical advice immediately. After using it, keep container tightly closed. After contact with skin, wash immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])O
2. InChI: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
3. InChIKey: IQUPABOKLQSFBK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo subcutaneous 600mg/kg (600mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 120, 1959.
dog LD50 intravenous 100mg/kg (100mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 675, 1986.
frog LDLo subcutaneous 300mg/kg (300mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 120, 1959.
guinea pig LDLo subcutaneous 900mg/kg (900mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: COMA
Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.
mouse LD50 intraperitoneal 378mg/kg (378mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.
mouse LD50 oral 1297mg/kg (1297mg/kg)   Aerospace Medical Research Laboratory Report. Vol. TR-72-62, Pg. 1972,
mouse LDLo intramuscular 600mg/kg (600mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 120, 1959.
rabbit LD50 skin > 7940mg/kg (7940mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 74, 1990.
rabbit LDLo subcutaneous 1700mg/kg (1700mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 120, 1959.
rat LD50 intraperitoneal 840mg/kg (840mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

KIDNEY, URETER, AND BLADDER: STRUCTURAL OR FUNCTIONAL CHANGES IN URETER
National Technical Information Service. Vol. OTS0545982,
rat LD50 oral 334mg/kg (334mg/kg)   Gigiena Truda i Professional'naya Patologiya v Estonskoi SSR. Labor Hygiene and Occupational Pathology in the Estonian SSR. Vol. 8, Pg. 145, 1972.
rat LDLo subcutaneous 1100mg/kg (1100mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: COMA
Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.

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