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CAS No.: | 181871-73-8 |
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Name: | 4-METHOXY-2-NITRO-BENZOIC ACID METHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C9H9NO5 |
Molecular Weight: | 211.174 |
Synonyms: | 4-Methoxy-2-nitrobenzoic acid methyl ester;Methyl 4-methoxy-2-nitrobenzoate; |
Density: | 1.294 g/cm3 |
Boiling Point: | 336 °C at 760 mmHg |
Flash Point: | 158.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 81.35000 |
LogP: | 1.91320 |
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This product is an organic compound with the formula C9H9NO5. The systematic name of this chemical is Benzoic acid,4-methoxy-2-nitro-, methyl ester. With the CAS registry number 181871-73-8, it is also named as 4-Methoxy-2-nitrobenzoic acid methyl ester. In addition, the molecular weight is 211.17 and it belongs to the product categories of Blocks; Carboxes.
Physical properties of Benzoic acid,4-methoxy-2-nitro-, methyl ester are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)#H bond acceptors: 6; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 81.35 Å2; (9)Index of Refraction: 1.54; (10)Molar Refractivity: 51.25 cm3; (11)Molar Volume: 163.1 cm3; (12)Polarizability: 20.31×10-24 cm3; (13)Surface Tension: 45.7 dyne/cm; (14)Density: 1.294 g/cm3; (15)Flash Point: 158.5 °C; (16)Enthalpy of Vaporization: 57.91 kJ/mol; (17)Boiling Point: 336 °C at 760 mmHg; (18)Vapour Pressure: 0.000116 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(c(c1)[N+]([O-])=O)C(=O)OC
(2)InChI: InChI=1/C9H9NO5/c1-14-6-3-4-7(9(11)15-2)8(5-6)10(12)13/h3-5H,1-2H3
(3)InChIKey: APKDQNMBIHKQSF-UHFFFAOYSA-N