METHYL 4-AMINO-3-NITROBENZOATE

The CAS register number of Benzoic acid,4-amino-3-nitro-, methyl ester is 3987-92-6. It also can be called as 4-Amino-3-nitro-benzoic acid methyl ester and the IUPAC name about this chemical is methyl 4-amino-3-nitrobenzoate. The molecular formula about this chemical is C₈H₈N₂O₄ and the molecular weight is 196.16. It belongs to the Aromatic Esters.

Physical properties about Benzoic acid,4-amino-3-nitro-, methyl ester are: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 5.5): 2.2; (3)ACD/LogD (pH 7.4): 2.2; (4)ACD/BCF (pH 5.5): 27.69; (5)ACD/BCF (pH 7.4): 27.69; (6)ACD/KOC (pH 5.5): 374.96; (7)ACD/KOC (pH 7.4): 374.96; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 75.36Ų; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 48.8 cm³; (14)Molar Volume: 141.4 cm³; (15)Polarizability: 19.34x10^-24cm³; (16)Surface Tension: 59.8 dyne/cm; (17)Flash Point: 191.3 °C; (18)Enthalpy of Vaporization: 64.26 kJ/mol; (19)Boiling Point: 392.8 °C at 760 mmHg; (20)Vapour Pressure: 2.24E-06 mmHg at 25°C.

Uses of p-Chloropropiophenone: it can be used to produce 2-amino-5-nitro-benzoic acid methyl ester, 3-nitro-N-(pyrrolidine-1-carbothioylsulfanyl)-benzamide, 2-amino-5-nitro-benzoic acid tert-butyl ester and 4-amino-3-nitro-benzoic acid methyl ester at temperature of 20 ℃. This reaction will need reagent N,N-tetramethylenethiocarbamoylsulfenamide, t-BuOK and solvent dimethylformamide with reaction time of 20 min. The yield is about 15%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1N)C(=O)OC
(2)InChI: InChI=1/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
(3)InChIKey: HNTLUEZVPLRQEV-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
(5)Std. InChIKey: HNTLUEZVPLRQEV-UHFFFAOYSA-N