Methyl 4-fluoro-3-nitrobenzoate supplier

Name
Methyl 4-fluoro-3-nitrobenzoate
EINECS
CAS No. 329-59-9
Article Data77
CAS DataBase
Density 1.388 g/cm³
Solubility Soluble in ethanol, ether and methanol. Insoluble in water.
Melting Point 56-59℃
Formula C₈H₆FNO₄
Boiling Point 299.4 °C at 760 mmHg
Molecular Weight 199.138
Flash Point 134.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Nitro-4-fluorobenzoicacid methyl ester;4-Fluoro-3-nitrobenzoic acid methyl ester;benzoic acid, 4-fluoro-3-nitro-, methyl ester;
PSA 72.12000
LogP 2.04370

Methyl 4-fluoro-3-nitrobenzoate Specification

The Benzoic acid,4-fluoro-3-nitro-, methyl ester, with the CAS registry number 329-59-9, has the systematic name of methyl 4-fluoro-3-nitrobenzoate. It belongs to the following product categories: Blocks; Carboxes; Fluoro Compounds; Nitro Compounds; Aromatic Esters. And the molecular formula of the chemical is C₈H₆FNO₄.

The characteristics of Benzoic acid,4-fluoro-3-nitro-, methyl ester are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.52; (6)ACD/BCF (pH 7.4): 9.52; (7)ACD/KOC (pH 5.5): 174.64; (8)ACD/KOC (pH 7.4): 174.64; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 44.56 cm³; (15)Molar Volume: 143.3 cm³; (16)Polarizability: 17.66×10^-24cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.388 g/cm³; (19)Flash Point: 134.9 °C; (20)Enthalpy of Vaporization: 53.94 kJ/mol; (21)Boiling Point: 299.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0012 mmHg at 25°C.

Uses of Benzoic acid,4-fluoro-3-nitro-, methyl ester: It can react with 3-hydroxy-benzoic acid methyl esterto produce dimethyl 3-nitro-3',4-oxydibenzoate. This reaction will need reagent K₂CO₃, and the menstruum dimethylformamide. The reaction time is 6 hours with temperature of 20°C, and the yield is about 91.8%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1F)C(=O)OC
(2)InChI: InChI=1/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
(3)InChIKey: CNJJSTPBUHAEFH-UHFFFAOYAA

Product Name

Methyl 4-fluoro-3-nitrobenzoate

Methyl 4-fluoro-3-nitrobenzoate Specification

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