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2-Amino-5-bromobenzoic acid

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Name

2-Amino-5-bromobenzoic acid

EINECS 227-338-3
CAS No. 5794-88-7 Density 1.793 g/cm3
Solubility Melting Point 213-215 °C(lit.)
Formula C7H6BrNO2 Boiling Point 342.4 °C at 760 mmHg
Molecular Weight 216.03 Flash Point 160.9 °C
Transport Information UN 2811 6.1/PG 3 Appearance slight yellow to white powder
Safety 26-36/37-36/37/39 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 5794-88-7 (2-Amino-5-bromobenzoic acid) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

5-Bromoanthranilic acid;Anthranilic acid, 5-bromo-;Benzoic acid, 2-amino-5-bromo-;

 

2-Amino-5-bromobenzoic acid Specification

The CAS register number of 2-Amino-5-bromobenzoic acid is 5794-88-7. It also can be called as 5-Bromoanthranilic acid and the IUPAC name about this chemical is 2-amino-5-bromobenzoic acid. The molecular formula about this chemical is C7H6BrNO2 and the molecular weight is 216.03. It belongs to the following product categories which include Fine Chemical & Intermediates; Amino Acids and Derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Benzoic acid; Organic acids; Acids & Esters; Anilines, Amides & Amines; Bromine Compounds; Carboxylic Acids; Phenyls & Phenyl-Het; Benzoic acid series and so on. This chemical can be used as organic intermediates.

Physical properties about 2-Amino-5-bromobenzoic acid are: (1)ACD/LogP: 2.37; (2)ACD/LogD (pH 5.5): 1.02; (3)ACD/LogD (pH 7.4): -0.52; (4)ACD/BCF (pH 5.5): 1.66; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.64; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 29.54Å2; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 45.1 cm3; (14)Molar Volume: 120.4 cm3; (15)Polarizability: 17.88x10-24cm3; (16)Surface Tension: 67.9 dyne/cm; (17)Enthalpy of Vaporization: 61.86 kJ/mol; (18)Boiling Point: 342.4 °C at 760 mmHg; (19)Vapour Pressure: 2.91E-05 mmHg at 25°C.

This chemical can be produced by the bromide of Anthranilic acid.

Preparation: this chemical can be prepared by 2-amino-benzoic acid. This reaction will need reagent bromine.

Uses of 2-Amino-5-bromobenzoic acid: it can be used to produce 6-bromo-3H-quinazolin-4-one with formamide at temperature of 180 ℃.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact 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(C(=O)O)c(N)cc1
(2)InChI: InChI=1/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
(3)InChIKey: CUKXRHLWPSBCTI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
(5)Std. InChIKey: CUKXRHLWPSBCTI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 12, 1953.

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