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| CAS No.: | 1954-97-8 |
|---|---|
| Name: | 5-NITRO-ISOPHTHALIC ACID MONOMETHYL AMIDE |
| Molecular Structure: | |
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| Formula: | C9H8N2O5 |
| Molecular Weight: | 224.173 |
| Synonyms: | Isophthalamicacid, N-methyl-5-nitro- (7CI,8CI);3-(Methylcarbamoyl)-5-nitrobenzoic acid;5-Nitro-isophthalic acid monomethyl amide;3-Carboxy-5-nitro-N-methylbenzamide; |
| EINECS: | 217-788-9 |
| Density: | 1.454 g/cm3 |
| Boiling Point: | 433.4 °C at 760 mmHg |
| Flash Point: | 215.9 °C |
| PSA: | 112.22000 |
| LogP: | 1.56670 |
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Specification
The Benzoic acid,3-[(methylamino)carbonyl]-5-nitro-, with the CAS registry number 1954-97-8, is also known as 5-Nitro-isophthalic acid monomethyl amide. This chemical's molecular formula is C9H8N2O5 and molecular weight is 224.17. What's more, its systematic name is 3-(Methylcarbamoyl)-5-nitrobenzoic acid and its EINECS number is 217-788-9.
Physical properties of Benzoic acid,3-[(methylamino)carbonyl]-5-nitro- are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -2.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 92.43 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 53.35 cm3; (15)Molar Volume: 154.1 cm3; (16)Polarizability: 21.15×10-24 cm3; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.454 g/cm3; (19)Flash Point: 215.9 °C; (20)Enthalpy of Vaporization: 72.67 kJ/mol; (21)Boiling Point: 433.4 °C at 760 mmHg; (22)Vapour Pressure: 2.79E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)O)c1)C(=O)NC
(2)InChI: InChI=1S/C9H8N2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
(3)InChIKey: GVKLFFIPALKQFM-UHFFFAOYSA-N