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128450-32-8

Basic Information
CAS No.: 128450-32-8
Name: Benzoicacid, 3-methoxy-4-methyl-2-nitro-, methyl ester
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 128450-32-8 (Benzoicacid, 3-methoxy-4-methyl-2-nitro-, methyl ester)
Formula: C10H11NO5
Molecular Weight: 225.201
Synonyms: benzoic acid, 3-methoxy-4-methyl-2-nitro-, methyl ester;Methyl 3-methoxy-4-methyl-2-nitrobenzoate;LogP
EINECS: N/A
Density: 1.255 g/cm3
Melting Point: N/A
Boiling Point: 343.188 °C at 760 mmHg
Flash Point: 154.531 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 81.35000
LogP: 2.22160
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Specification

The Benzoicacid, 3-methoxy-4-methyl-2-nitro-, methyl ester, with the CAS registry number of 128450-32-8, is also known as 3-Methoxy-4-methyl-2-nitro-benzoic acid methyl ester. Its molecular formula is C10H11NO5 and molecular weight is 225.199. What's more, its IUPAC name is Methyl 3-methoxy-4-methyl-2-nitrobenzoate.

Physical properties about the Benzoicacid, 3-methoxy-4-methyl-2-nitro-, methyl ester are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.722; (4)ACD/LogD (pH 7.4): 2.722; (5)ACD/BCF (pH 5.5): 68.96; (6)ACD/BCF (pH 7.4): 68.96; (7)ACD/KOC (pH 5.5): 720.576; (8)ACD/KOC (pH 7.4): 720.576; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 56.075 cm3; (15)Molar Volume: 179.445 cm3; (16)Surface Tension: 43.908 dyne/cm; (17)Density: 1.255 g/cm3; (18)Flash Point: 154.531 °C; (19)Enthalpy of Vaporization: 58.702 kJ/mol; (20)Boiling Point: 343.188 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(c(c1OC)N(=O)=O)C(=O)OC
(2) InChI: InChI=1/C10H11NO5/c1-6-4-5-7(10(12)16-3)8(11(13)14)9(6)15-2/h4-5H,1-3H3
(3) InChIKey: QAXKCCPPMGTAHL-UHFFFAOYAH