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4-Bromo-2-nitrophenol

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Name

4-Bromo-2-nitrophenol

EINECS 231-707-4
CAS No. 7693-52-9 Density 1.881 g/cm3
PSA 66.05000 LogP 2.58610
Solubility slightly soluble in water Melting Point 90-94 °C(lit.)
Formula C6H4BrNO3 Boiling Point 259.4 °C at 760 mmHg
Molecular Weight 218.007 Flash Point 110.7 °C
Transport Information N/A Appearance yellow crystalline powder or crystals
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 7693-52-9 (4-Bromo-2-nitrophenol) Hazard Symbols HarmfulXn
Synonyms

4-Bromo-2-nitrophenol;NSC 402972;Phenol, 4-bromo-2-nitro-;Phenol, 2-nitro-5-bromo-;

Article Data 124

4-Bromo-2-nitrophenol Specification

The 2-Nitro-4-bromophenol, with the CAS registry number 7693-52-9 and EINECS registry number 231-707-4, is a kind of yellow crystalline powder or crystals. It belongs to the following product categories: Blocks; Bromides; NitroCompounds; Aromatic Phenols; Phenyls & Phenyl-Het; Phenol & Thiophenol & Mercaptan; Phenyls & Phenyl-Het; Organic Building Blocks; Oxygen Compounds; Phenols. The molecular formula of this chemical is C6H4BrNO3.

The physical properties of 2-Nitro-4-bromophenol are as following: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 41.51; (6)ACD/BCF (pH 7.4): 3.41; (7)ACD/KOC (pH 5.5): 479.46; (8)ACD/KOC (pH 7.4): 39.44; (9)#H bond acceptors: 4#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 55.05 Å2; (12)Index of Refraction: 1.651; (13)Molar Refractivity: 42.37 cm3; (14)Molar Volume: 115.8 cm3; (15)Polarizability: 16.79×10-24cm3; (16)Surface Tension: 64.3 dyne/cm; (17)Density: 1.881 g/cm3; (18)Flash Point: 110.7 °C; (19)Enthalpy of Vaporization: 51.71 kJ/mol; (20)Boiling Point: 259.4 °C at 760 mmHg ; (21)Vapour Pressure: 0.00805 mmHg at 25°C.   

Uses of 2-Nitro-4-bromophenol: It can react with bis-chloromethyl ether to produce 4-bromo-2-chloromethyl-6-nitro-phenol. This reaction will need reagent conc. H2SO4. The reaction time is 15 hours with temperature of 55°C, and the yield is about 70%. 

2-Nitro-4-bromophenol can react with bis-chloromethyl ether to produce 4-bromo-2-chloromethyl-6-nitro-phenol

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc([N+]([O-])=O)c(O)cc1
(2)InChI: InChI=1/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
(3)InChIKey: CUTFAPGINUFNQM-UHFFFAOYAP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2802mg/kg (2802mg/kg)   Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
mouse LD50 oral 2500mg/kg (2500mg/kg)   Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
rat LC50 inhalation > 60mg/m3/4H (60mg/m3)   Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
rat LDLo oral 3810mg/kg (3810mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.

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