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| CAS No.: | 6313-39-9 |
|---|---|
| Name: | methyl 4-(acetylamino)-3-nitrobenzoate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H10N2O5 |
| Molecular Weight: | 238.2 |
| Synonyms: | Methyl 4-(acetylamino)-3-nitrobenzoate;4-Acetoxy-2-nitro-acetanilid; |
| Density: | 1.382 g/cm3 |
| Boiling Point: | 457.1 °C at 760 mmHg |
| Flash Point: | 230.2 °C |
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- Total:6 Page 1 of 1 1
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Specification
The Benzoic acid, 4-(acetylamino)-3-nitro-, methyl ester, with the CAS registry number 6313-39-9, is also known as 4-Acetoxy-2-nitro-acetanilid. This chemical's molecular formula is C10H10N2O5 and molecular weight is 238.2. What's more, its systematic name is methyl 4-(acetylamino)-3-nitrobenzoate.
Physical properties of Benzoic acid, 4-(acetylamino)-3-nitro-, methyl ester are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.69; (6)ACD/BCF (pH 7.4): 9.69; (7)ACD/KOC (pH 5.5): 176.84; (8)ACD/KOC (pH 7.4): 176.84; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.43 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 58.84 cm3; (15)Molar Volume: 172.2 cm3; (16)Polarizability: 23.32×10-24cm3; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.382 g/cm3; (19)Flash Point: 230.2 °C; (20)Enthalpy of Vaporization: 71.71 kJ/mol; (21)Boiling Point: 457.1 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-acetylamino-benzoic acid methyl ester. This reaction will need reagent fuming nitric acid. The yield is about 73%.
-3-nitro-, methyl ester.jpg)
Uses of Benzoic acid, 4-(acetylamino)-3-nitro-, methyl ester: it can be used to produce methyl 4-acetamido-3-aminobenzoate at the ambient temperature. It will need reagents 5% HCl, hydrazine hydrate and solvent ethanol with the reaction time of 1 hour. This reaction will also need catalyst 10% Pd/C. The yield is about 78.7%.
-3-nitro-, methyl ester.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1[N+]([O-])=O)C(=O)OC)C
(2)InChI: InChI=1S/C10H10N2O5/c1-6(13)11-8-4-3-7(10(14)17-2)5-9(8)12(15)16/h3-5H,1-2H3,(H,11,13)
(3)InChIKey: LOLJRBYFAVSFOA-UHFFFAOYSA-N