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Benzoic acid, 4-methoxy-3-nitro-, methyl ester

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Name

Benzoic acid, 4-methoxy-3-nitro-, methyl ester

EINECS N/A
CAS No. 40757-20-8 Density 1.294 g/cm3
PSA 81.35000 LogP 1.91320
Solubility N/A Melting Point 108-110 °C
Formula C9H9NO5 Boiling Point 350.7 °C at 760 mmHg
Molecular Weight 211.174 Flash Point 168.3 °C
Transport Information N/A Appearance crystals
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 40757-20-8 (METHYL 4-METHOXY-3-NITROBENZOATE) Hazard Symbols IrritantXi
Synonyms

Methyl 4-methoxy-3-nitrobenzoate;4-Methoxy-3-nitrobenzoic acid methyl ester;3-Nitro-4-methoxybenzoic acid methyl ester;

 

Benzoic acid, 4-methoxy-3-nitro-, methyl ester Specification

The Benzoic acid, 4-methoxy-3-nitro-, methyl ester, with the CAS registry number 40757-20-8, is also known as 3-Nitro-4-methoxybenzoic acid methyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C9H9NO5 and molecular weight is 211.17. What's more, its systematic name is methyl 4-methoxy-3-nitrobenzoate. It should be sealed and stored in a cool and dry place. You should not breathe dust. When using it, you must avoid contact with skin and eyes.

Physical properties of Benzoic acid, 4-methoxy-3-nitro-, methyl ester are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.79; (6)ACD/BCF (pH 7.4): 12.79; (7)ACD/KOC (pH 5.5): 215.73; (8)ACD/KOC (pH 7.4): 215.73; (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: 1.54; (14)Molar Refractivity: 51.25 cm3; (15)Molar Volume: 163.1 cm3; (16)Polarizability: 20.31×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.294 g/cm3; (19)Flash Point: 168.3 °C; (20)Enthalpy of Vaporization: 59.54 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.3E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3
(3)InChIKey: ZUZYMTBOKNSYEB-UHFFFAOYSA-N

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