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CAS No.: | 393-85-1 |
---|---|
Name: | 2-NITRO-5-FLUOROBENZOIC ACID, METHYL ESTER |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C8H6FNO4 |
Molecular Weight: | 199.138 |
Synonyms: | 3-Methoxycarbonyl-4-nitrofluorobenzene;5-Fluoro-2-nitro-benzoic acid methyl ester;Methyl 5-fluoro-2-nitrobenzoate; |
Density: | 1.388g/cm3 |
Melting Point: | 40-42°C |
Boiling Point: | 281.9 °C at 760 mmHg |
Flash Point: | 124.3 °C |
Solubility: | Slightly soluble in water. Soluble in dimethyl sulfoxide and acetone. |
Appearance: | Off-White to Yellow Solid |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 72.12000 |
LogP: | 2.04370 |
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The Methyl 5-fluoro-2-nitrobenzoate, with CAS registry number 393-85-1, belongs to the following product categories: (1)Aromatic Esters; (2)Aromatics Compounds; (3)Aromatics. It has the systematic name of methyl 5-fluoro-2-nitrobenzoate. This chemical is a kind of off-white to yellow solid. And the chemical formula of this chemical is C8H6FNO4.
Physical properties of Methyl 5-fluoro-2-nitrobenzoate: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.71; (6)ACD/BCF (pH 7.4): 11.71; (7)ACD/KOC (pH 5.5): 202.54; (8)ACD/KOC (pH 7.4): 202.54; (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: 124.3 °C; (20)Enthalpy of Vaporization: 52.07 kJ/mol; (21)Boiling Point: 281.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00346 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cc(F)cc1)C(=O)OC
(2)InChI: InChI=1/C8H6FNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
(3)InChIKey: LCAUVFVOLNRVKG-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H6FNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
(5)Std. InChIKey: LCAUVFVOLNRVKG-UHFFFAOYSA-N