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CAS No.: | 107650-20-4 |
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Name: | 5-BROMO-2-METHYL-3-NITROBENZOIC ACID |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C8H6BrNO4 |
Molecular Weight: | 260.044 |
Synonyms: | 5-Bromo-2-methyl-3-nitrobenzoicacid; |
Density: | 1.778 g/cm3 |
Boiling Point: | 376.983 °C at 760 mmHg |
Flash Point: | 181.793 °C |
PSA: | 83.12000 |
LogP: | 2.88710 |
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This chemical is called Benzoic acid, 5-bromo-2-methyl-3-nitro-, and its systematic name is 5-bromo-2-methyl-3-nitrobenzoic acid. With the molecular formula of C8H6BrNO4, its molecular weight is 260.04. The CAS registry number of this chemical is 107650-20-4.
Other characteristics of the Benzoic acid, 5-bromo-2-methyl-3-nitro- can be summarised as followings: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 83.12 Å2; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 52.244 cm3; (14)Molar Volume: 146.264 cm3; (15)Polarizability: 20.711×10-24cm3; (16)Surface Tension: 63.584 dyne/cm; (17)Density: 1.778 g/cm3; (18)Flash Point: 181.793 °C; (19)Enthalpy of Vaporization: 65.899 kJ/mol; (20)Boiling Point: 376.983 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=[N+]([O-])c1cc(Br)cc(c1C)C(O)=
2.InChI: InChI=1/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
3.InChIKey: DXUUJILVHXQDCV-UHFFFAOYAK