4-Bromo-2-nitrophenol

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.