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| CAS No.: | 62621-09-4 |
|---|---|
| Name: | Methyl 2-Methyl-4-nitrobenzoate |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C9H9NO4 |
| Molecular Weight: | 195.175 |
| Synonyms: | o-Toluicacid, 4-nitro-, methyl ester (6CI);2-Methyl-4-nitrobenzoic acid methyl ester;Methyl 2-methyl-4-nitrobenzoate; |
| Density: | 1.256 g/cm3 |
| Melting Point: | 74.0 to 78.0 °C |
| Boiling Point: | 315.445 °C at 760 mmHg |
| Flash Point: | 148.51 °C |
| PSA: | 72.12000 |
| LogP: | 2.21300 |
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- Total:34 Page 1 of 1 1
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Specification
The Benzoicacid, 2-methyl-4-nitro-, methyl ester, with the CAS registry number 62621-09-4, is also known as 2-Methyl-4-nitrobenzoic acid methyl ester. It belongs to the product categories of Esters; Phenyls & Phenyl-Het. This chemical's molecular formula is C9H9NO4 and molecular weight is 195.17. What's more, its systematic name is methyl 2-methyl-4-nitrobenzoate.
Physical properties of Benzoicacid, 2-methyl-4-nitro-, methyl ester are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 31; (6)ACD/BCF (pH 7.4): 31; (7)ACD/KOC (pH 5.5): 403; (8)ACD/KOC (pH 7.4): 403; (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: 49.396 cm3; (15)Molar Volume: 155.443 cm3; (16)Polarizability: 19.582×10-24cm3; (17)Surface Tension: 46.197 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 148.51 °C; (20)Enthalpy of Vaporization: 55.669 kJ/mol; (21)Boiling Point: 315.445 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1C)N(=O)=O
(2)InChI: InChI=1S/C9H9NO4/c1-6-5-7(10(12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3
(3)InChIKey: JJHCLPDHYBSSHC-UHFFFAOYSA-N