Benzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-, methyl ester supplier

Name
methyl 5-(ethylsulphonyl)-4-nitro-o-anisate
EINECS 279-379-1
CAS No. 80036-90-4
Density 1.369 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃NO₇S
Boiling Point 522.4 °C at 760 mmHg
Molecular Weight 303.28842
Flash Point 269.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl 5-(ethylsulphonyl)-4-nitro-o-anisate;
PSA 123.87000
LogP 2.78760

Benzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-, methyl ester Specification

The Benzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-, methyl ester, with the CAS registry number 80036-90-4, is also known as Methyl 5-(ethylsulphonyl)-4-nitro-o-anisate. Its EINECS registry number is 279-379-1. This chemical's molecular formula is C₁₁H₁₃NO₇S and molecular weight is 303.28842. What's more, both its IUPAC name and systematic name are the same which is called Methyl 5-ethylsulfonyl-2-methoxy-4-nitrobenzoate.

Physical properties about Benzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-, methyl ester are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)#H bond acceptors: 8; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 123.87 Å²; (9)Index of Refraction: 1.529; (10)Molar Refractivity: 68.33 cm³; (11)Molar Volume: 221.4 cm³; (12)Surface Tension: 48 dyne/cm; (13)Density: 1.369 g/cm³; (14)Flash Point: 269.7 °C; (15)Enthalpy of Vaporization: 79.59 kJ/mol; (16)Boiling Point: 522.4 °C at 760 mmHg; (17)Vapour Pressure: 5.19E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COc1cc(c(cc1C(=O)OC)S(=O)(=O)CC)[N+]([O-])=O
(2) InChI: InChI=1/C11H13NO7S/c1-4-20(16,17)10-5-7(11(13)19-3)9(18-2)6-8(10)12(14)15/h5-6H,4H2,1-3H3
(3) InChIKey: RCOBUYURWGWJBZ-UHFFFAOYAD

Product Name

methyl 5-(ethylsulphonyl)-4-nitro-o-anisate

Benzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-, methyl ester Specification

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