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Benzoic acid,4-fluoro-2-nitro-, methyl ester

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Name

Benzoic acid,4-fluoro-2-nitro-, methyl ester

EINECS N/A
CAS No. 151504-81-3 Density 1.388 g/cm3
PSA 72.12000 LogP 2.04370
Solubility N/A Melting Point N/A
Formula C8H6FNO4 Boiling Point 272.1 °C at 760 mmHg
Molecular Weight 199.138 Flash Point 118.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:;
Molecular Structure Molecular Structure of 151504-81-3 (Methyl 4-fluoro-2-nitrobenzoate) Hazard Symbols IrritantXi
Synonyms

4-Fluoro-2-nitrobenzoicacid methyl ester;Methyl 4-fluoro-2-nitrobenzoate;

Article Data 7

Benzoic acid,4-fluoro-2-nitro-, methyl ester Specification

The Benzoic acid,4-fluoro-2-nitro-, methyl ester, with the CAS registry number 151504-81-3, is also known as 4-Fluoro-2-nitrobenzoicacid methyl ester. This chemical's molecular formula is C8H6FNO4 and molecular weight is 199.14. What's more, its systematic name is Methyl 4-fluoro-2-nitrobenzoate and it belongs to the product categories of Blocks; Carboxes; Fluoro Compounds; Nitro Compounds.

Physical properties of Benzoic acid,4-fluoro-2-nitro-, methyl ester are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.34; (6)ACD/BCF (pH 7.4): 10.34; (7)ACD/KOC (pH 5.5): 185.31; (8)ACD/KOC (pH 7.4): 185.31; (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: 17.66×10-24 cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.388 g/cm3; (19)Flash Point: 118.4 °C; (20)Enthalpy of Vaporization: 51.04 kJ/mol; (21)Boiling Point: 272.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00619 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(F)cc1N(=O)=O
(2)InChI: InChI=1/C8H6FNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
(3)InChIKey: YBAZOLISUXINHV-UHFFFAOYSA-N

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