CAS No.609-85-8,2-Amino-3,5-dibromobenzoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	609-85-8
Name:	2-Amino-3,5-dibromobenzoic acid
Article Data:	44

Formula:	C₇H₅Br₂NO₂
Molecular Weight:	294.93
Synonyms:	Anthranilicacid, 3,5-dibromo- (6CI,7CI,8CI);3,5-Dibromoanthranilic acid;NA 693;NSC 886;
EINECS:	612-060-0
Density:	2.158 g/cm³
Melting Point:	235-236 °C(lit.)
Boiling Point:	367.6 °C at 760 mmHg
Flash Point:	176.1 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	63.32000
LogP:	3.07320

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Specification

The CAS registry number of Benzoic acid, 2-amino-3,5-dibromo- is 609-85-8. The IUPAC name is 2-amino-3,5-dibromobenzoic acid. In addition, the molecular formula is C₇H₅Br₂NO₂. What's more, it is a kind of white to light yellow crystal powder and belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Peptide Synthesis. Besides, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 6.82; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 45.52; (8)ACD/KOC (pH 7.4): 2.14; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 52.79 cm³; (15)Molar Volume: 136.6 cm³; (16)Polarizability: 20.93×10^-24cm³; (17)Surface Tension: 70.7 dyne/cm; (18)Density: 2.158 g/cm³; (19)Flash Point: 176.1 °C; (20)Enthalpy of Vaporization: 64.79 kJ/mol; (21)Boiling Point: 367.6 °C at 760 mmHg; (22)Vapour Pressure: 4.74E-06 mmHg at 25°C.

Preparation of Benzoic acid, 2-amino-3,5-dibromo-: it can be prepared by methyl o-aminobenzoate through bromination reaction. Mix methyl o-aminobenzoate with hydrochloric acid in the reactor by stirring at first. Then cool the mixture to 5-15 °C. Next, add bromide-hydrochloric acid mixture into the reactor. Then the reaction should react for 1 hour below the temperature of 15 °C. And then after a series of neutralization by sodium hydroxide, filtration, washing and drying at low temperature you can get the desired product.

Uses of Benzoic acid, 2-amino-3,5-dibromo-: it can react with formamide to get 6,8-dibromo-3H-quinazolin-4-one. This reaction will need reagent montmorillonite K-10. The reaction time is 4 minutes with microwave irradiation. The yield is about 51%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear 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(Br)cc(C(=O)O)c1N
(2)InChI: InChI=1/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
(3)InChIKey: WNABMWFLKQEGCP-UHFFFAOYAC