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CAS No.: | 37901-90-9 |
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Name: | 2-NITRO-3-AMINO-4-METHYLBENZOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H8N2O4 |
Molecular Weight: | 196.163 |
Synonyms: | 3-Amino-4-methyl-2-nitrobenzoicacid;3-amino-4-methyl-2-nitrobenzoic acid; |
Density: | 1.482 g/cm3 |
Boiling Point: | 444.8 °C at 760 mmHg |
Flash Point: | 222.8 °C |
PSA: | 109.14000 |
LogP: | 2.28800 |
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The Benzoicacid, 3-amino-4-methyl-2-nitro-, with the CAS registry number 37901-90-9, is also known as 3-Amino-4-methyl-2-nitrobenzoicacid. It belongs to the product category of API intermediates. This chemical's molecular formula is C8H8N2O4 and molecular weight is 196.16. What's more, its systematic name is 3-amino-4-methyl-2-nitrobenzoic acid.
Physical properties of Benzoicacid, 3-amino-4-methyl-2-nitro- are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): -1.07; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 48.78 cm3; (15)Molar Volume: 132.3 cm3; (16)Polarizability: 19.34×10-24 cm3; (17)Surface Tension: 74.1 dyne/cm; (18)Density: 1.482 g/cm3; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 74.06 kJ/mol; (21)Boiling Point: 444.8 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [O-][N+](=O)c1c(C(=O)O)ccc(c1N)C
(2)InChI: InChI=1/C8H8N2O4/c1-4-2-3-5(8(11)12)7(6(4)9)10(13)14/h2-3H,9H2,1H3,(H,11,12)
(3)InChIKey: JLWAVVAJFWDXEF-UHFFFAOYAK