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2-Nitrophenol

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2-Nitrophenol

EINECS 201-857-5
CAS No. 88-75-5 Density 1.395 g/cm3
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 139.11 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 (Phenol,2-nitro-) 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;

 

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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