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CAS No.: | 220504-75-6 |
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Name: | Benzoic acid, 2,4-dimethyl-5-nitro- (9CI) |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C9H9NO4 |
Molecular Weight: | 195.175 |
Synonyms: | Benzoic acid, 2,4-dimethyl-5-nitro- (9CI); |
Density: | 1.333 g/cm3 |
Boiling Point: | 371.4 °C at 760 mmHg |
Flash Point: | 165.1 °C |
PSA: | 83.12000 |
LogP: | 2.43300 |
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The Benzoic acid,2,4-dimethyl-5-nitro-, with the CAS registry number of 220504-75-6, is also known as Benzoic acid, 2,4-dimethyl-5-nitro- (9CI). It belongs to the product category of Aminoacid. This chemical's molecular formula is C9H9NO4 and molecular weight is 195.17206. What's more, its IUPAC name is 2,4-Dimethyl-5-nitrobenzoic acid.
Physical properties about the Benzoic acid,2,4-dimethyl-5-nitro- are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): -0.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 49.37 cm3; (15)Molar Volume: 146.3 cm3; (16)Surface Tension: 55.8 dyne/cm; (17)Density: 1.333 g/cm3; (18)Flash Point: 165.1 °C; (19)Enthalpy of Vaporization: 65.24 kJ/mol; (20)Boiling Point: 371.4 °C at 760 mmHg; (21)Vapour Pressure: 3.57E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(c(cc1C)C)C(=O)O
(2) InChI: InChI=1/C9H9NO4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
(3) InChIKey: OVWSQNZKIRGLMK-UHFFFAOYAS