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CAS No.: | 34545-22-7 |
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Name: | 2-NITRO-3-AMINO-4-METHYL-5-BROMOBENZOIC ACID |
Molecular Structure: | |
Formula: | C8H7BrN2O4 |
Molecular Weight: | 275.059 |
Synonyms: | 2-Nitro-3-amino-4-methyl-5-bromobenzoicacid;3-Amino-5-bromo-4-methyl-2-nitrobenzoic acid;3-Amino-5-bromo-2-nitro-p-toluic acid; |
Density: | 1.851 g/cm3 |
Boiling Point: | 474.9 °C at 760 mmHg |
Flash Point: | 241 °C |
PSA: | 109.14000 |
LogP: | 3.05050 |
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The Benzoic acid,3-amino-5-bromo-4-methyl-2-nitro-, with the CAS registry number 34545-22-7, is also known as 2-Nitro-3-amino-4-methyl-5-bromobenzoicacid. This chemical's molecular formula is C8H7BrN2O4 and molecular weight is 275.06. What's more, its systematic name is 3-Amino-5-bromo-4-methyl-2-nitrobenzoic acid.
Physical properties of Benzoic acid,3-amino-5-bromo-4-methyl-2-nitro- are: (1)ACD/LogP: 3.11; (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): 1.4; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 109.14 Å2; (11)Index of Refraction: 1.685; (12)Molar Refractivity: 56.47 cm3; (13)Molar Volume: 148.5 cm3; (14)Polarizability: 22.39×10-24 cm3; (15)Surface Tension: 76.1 dyne/cm; (16)Density: 1.851 g/cm3; (17)Flash Point: 241 °C; (18)Enthalpy of Vaporization: 77.78 kJ/mol; (19)Boiling Point: 474.9 °C at 760 mmHg; (20)Vapour Pressure: 7.94E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Nc1c(c(cc(Br)c1C)C(O)=O)[N+]([O-])=O
(2)InChI: InChI=1S/C8H7BrN2O4/c1-3-5(9)2-4(8(12)13)7(6(3)10)11(14)15/h2H,10H2,1H3,(H,12,13)
(3)InChIKey: CRPYUZZMNOFUMO-UHFFFAOYSA-N