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CAS No.: | 5471-82-9 |
---|---|
Name: | Methyl 3-methyl-2-nitrobenzoate |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C9H9NO4 |
Molecular Weight: | 195.175 |
Synonyms: | m-Toluicacid, 2-nitro-, methyl ester (6CI);2-Nitro-3-methylbenzoic acid methyl ester;3-Methyl-2-nitrobenzoic acid methyl ester;NSC28461; |
Density: | 1.255 g/cm3 |
Melting Point: | 72-73 °C |
Boiling Point: | 286.3 °C at 760 mmHg |
Flash Point: | 128.4 °C |
Appearance: | White or yellowish crystal powder |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 72.12000 |
LogP: | 2.21300 |
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The IUPAC name of this chemical is Methyl 3-Methyl-2-Nitrobenzoate. With the CAS registry number 5471-82-9, it is also named as Benzoic acid,3-methyl-2-nitro-,methyl ester. In addition, the formula is C9H9NO4 and the molecular weight is 195.17. It belongs to the classes of Blocks; Carboxes; Aromatic Esters; Esters; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. What's more, it is a kind of white or yellowish crystal powder.
Physical properties about Methyl 3-Methyl-2-Nitrobenzoate are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.89; (6)ACD/BCF (pH 7.4): 23.89; (7)ACD/KOC (pH 5.5): 337.39; (8)ACD/KOC (pH 7.4): 337.39; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 49.39 cm3; (15)Molar Volume: 155.4 cm3; (16)Polarizability: 19.58 ×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.255 g/cm3; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 52.54 kJ/mol; (21)Boiling Point: 286.3 °C at 760 mmHg; (22)apour Pressure: 0.00267 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cccc1C)C(=O)OC
(2)InChI: InChI=1/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
(3)InChIKey: NJHDBIXFFZVJGZ-UHFFFAOYAT