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CAS No.: | 7693-52-9 |
---|---|
Name: | 4-Bromo-2-nitrophenol |
Article Data: | 124 |
Molecular Structure: | |
Formula: | C6H4BrNO3 |
Molecular Weight: | 218.007 |
Synonyms: | 4-Bromo-2-nitrophenol;NSC 402972;Phenol, 4-bromo-2-nitro-;Phenol, 2-nitro-5-bromo-; |
EINECS: | 231-707-4 |
Density: | 1.881 g/cm3 |
Melting Point: | 90-94 °C(lit.) |
Boiling Point: | 259.4 °C at 760 mmHg |
Flash Point: | 110.7 °C |
Solubility: | slightly soluble in water |
Appearance: | yellow crystalline powder or crystals |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 66.05000 |
LogP: | 2.58610 |
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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%.
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. |