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2-Bromo-5-nitrobenzoic acid

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Name

2-Bromo-5-nitrobenzoic acid

EINECS -0
CAS No. 943-14-6 Density 1.893 g/cm3
PSA 83.12000 LogP 2.57870
Solubility insoluble in water Melting Point 180-181 °C(lit.)
Formula C7H4BrNO4 Boiling Point 370.453 °C at 760 mmHg
Molecular Weight 246.017 Flash Point 177.844 °C
Transport Information N/A Appearance light beige to pale brown powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 943-14-6 (2-BROMO-5-NITROBENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

NSC 52211;

Article Data 10

2-Bromo-5-nitrobenzoic acid Specification

The 2-Bromo-5-nitrobenzoic acid, with the CAS registry number 943-14-6, is also known as Benzoic acid, 2-bromo-5-nitro-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Bromine Compounds; Nitro Compounds; C7; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C7H4BrNO4 and molecular weight is 246.01. What's more, its systematic name is 2-Bromo-5-nitrobenzoic acid. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of 2-Bromo-5-nitrobenzoic acid are: (1)ACD/LogP: 2.483; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.12 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 47.419 cm3; (15)Molar Volume: 129.989 cm3; (16)Polarizability: 18.798×10-24cm3; (17)Surface Tension: 69.5 dyne/cm; (18)Density: 1.893 g/cm3; (19)Flash Point: 177.844 °C; (20)Enthalpy of Vaporization: 65.13 kJ/mol; (21)Boiling Point: 370.453 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 2-Bromo-5-nitrobenzoic acid: it can be used to produce 2-ethoxy-1-phenyl-ethanol 2-bromo-5-nitro-benzoic acid methyl ester by heating. It will need reagent H2SO4 with the reaction time of 16 hours. The yield is about 90%.

2-Bromo-5-nitrobenzoic acid can be used to produce 2-ethoxy-1-phenyl-ethanol 2-bromo-5-nitro-benzoic acid methyl ester by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1Br)[N+]([O-])=O
(2)Std. InChI: InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
(3)Std. InChIKey: UVFWYVCDRKRAJH-UHFFFAOYSA-N 

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