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54002-32-3

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Basic Information
CAS No.: 54002-32-3
Name: 5-(ACETYLAMINO)-3-BROMO-2-NITRO-BENZOIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 54002-32-3 (5-(ACETYLAMINO)-3-BROMO-2-NITRO-BENZOIC ACID)
Formula: C9H7BrN2O5
Molecular Weight: 303.069
Synonyms: 5-(Acetylamino)-3-bromo-2-nitrobenzoic acid;5-(Acetylamino)-3-bromo-2-nitro-benzoic acid;3-Bromo-2-nitro-5-acetylaminobenzoic acid;
Density: 1.859 g/cm3
Melting Point: 270-272 °C(Solv: ethanol (64-17-5))
Boiling Point: 505.691 °C at 760 mmHg
Flash Point: 259.633 °C
PSA: 112.22000
LogP: 2.61010
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Specification

The Benzoic acid,5-(acetylamino)-3-bromo-2-nitro-, with the CAS registry number 54002-32-3, is also known as 3-Bromo-2-nitro-5-acetylaminobenzoic acid. This chemical's molecular formula is C9H7BrN2O5 and molecular weight is 303.07. What's more, its systematic name is 5-(Acetylamino)-3-bromo-2-nitrobenzoic acid and it belongs to the product category of API Intermediates. 

Physical properties of Benzoic acid,5-(acetylamino)-3-bromo-2-nitro- are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 112.22 Å2; (11)Index of Refraction: 1.681; (12)Molar Refractivity: 61.691 cm3; (13)Molar Volume: 163.072 cm3; (14)Polarizability: 24.456×10-24 cm3; (15)Surface Tension: 74.517 dyne/cm; (16)Density: 1.859 g/cm3; (17)Flash Point: 259.633 °C; (18)Enthalpy of Vaporization: 81.65 kJ/mol; (19)Boiling Point: 505.691 °C at 760 mmHg.

Preparation: this chemical can be prepared by 3-acetylamino-5-bromo-benzoic acid at the temperature of 20 °C. This reaction will need reagents H2SO4 (d 1.83) and HNO3 (d1.51) with the reaction time of 2 hours. The yield is about 70%.

Benzoic acid,5-(acetylamino)-3-bromo-2-nitro- can be prepared by 3-acetylamino-5-bromo-benzoic acid at the temperature of 20 °C

Uses of Benzoic acid,5-(acetylamino)-3-bromo-2-nitro-: it can be used to produce 5-Acetamido-3-brom-2-nitrobenzoesaeuremethylester at the ambient temperature. It will need solvents diethyl ether and methanol and the yield is about 70%.

Benzoic acid,5-(acetylamino)-3-bromo-2-nitro- can be used to produce 5-Acetamido-3-brom-2-nitrobenzoesaeuremethylester at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cc(cc1Br)NC(C)=O)C(O)=O
(2)InChI: InChI=1/C9H7BrN2O5/c1-4(13)11-5-2-6(9(14)15)8(12(16)17)7(10)3-5/h2-3H,1H3,(H,11,13)(H,14,15)
(3)InChIKey: UZLSHBJYAVDGCA-UHFFFAOYSA-N