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CAS No.: | 59338-84-0 |
---|---|
Name: | methyl 4-amino-5-nitro-o-anisate |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H10N2O5 |
Molecular Weight: | 226.189 |
Synonyms: | Benzoic acid, 4-amino-2-methoxy-5-nitro-, methyl ester; |
EINECS: | 261-703-8 |
Density: | 1.367 g/cm3 |
Boiling Point: | 429 °C at 760 mmHg |
Flash Point: | 213.2 °C |
PSA: | 118.37000 |
LogP: | 1.98820 |
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The 4-Amino-2-methoxy-5-nitrobenzoic acid, with the CAS registry number of 59338-84-0, is also known as Benzoic acid, 4-amino-2-methoxy-5-nitro-, methyl ester. Its EINECS registry number is 261-703-8. This chemical's molecular formula is C9H10N2O5 and molecular weight is 226.1861. What's more, both its systematic name and IUPAC name are the same which is called Methyl 4-amino-2-methoxy-5-nitrobenzoate.
Physical properties about the 4-Amino-2-methoxy-5-nitrobenzoic acid are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.42; (6)ACD/BCF (pH 7.4): 27.42; (7)ACD/KOC (pH 5.5): 372.42; (8)ACD/KOC (pH 7.4): 372.42; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.59 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 55.48 cm3; (15)Molar Volume: 165.4 cm3; (16)Surface Tension: 54.7 dyne/cm; (17)Density: 1.367 g/cm3; (18)Flash Point: 213.2 °C; (19)Enthalpy of Vaporization: 68.42 kJ/mol; (20)Boiling Point: 429 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:[O-][N+](=O)c1c(cc(OC)c(C(=O)OC)c1)N
(2) InChI:InChI=1/C9H10N2O5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,10H2,1-2H3
(3) InChIKey:CUJURECWKNETII-UHFFFAOYAB