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1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro-

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Name

1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro-

EINECS N/A
CAS No. 474554-45-5 Density 1.21 g/cm3
PSA 66.04000 LogP 2.36646
Solubility N/A Melting Point N/A
Formula C12H11FN2O2 Boiling Point 377.4 °C at 760 mmHg
Molecular Weight 234.23 Flash Point 182.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 474554-45-5 (1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro-) Hazard Symbols N/A
Synonyms

LogP

Article Data 2

1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro- Specification

This chemical is called 1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro-, and its systematic name is 4,5-Diethoxy-3-fluorobenzene-1,2-dicarbonitrile. With the molecular formula of C12H11FN2O2, its molecular weight is 234.23. The CAS registry number of this chemical is 474554-45-5.

Other characteristics of the 1,2-Benzenedicarbonitrile, 4,5-diethoxy-3-fluoro- can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.75; (6)ACD/BCF (pH 7.4): 14.75; (7)ACD/KOC (pH 5.5): 238.95; (8)ACD/KOC (pH 7.4): 238.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.04 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 57.99 cm3; (15)Molar Volume: 192.1 cm3; (16)Polarizability: 22.98×10-24cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 182.1 °C; (20)Enthalpy of Vaporization: 62.52 kJ/mol; (21)Boiling Point: 377.4 °C at 760 mmHg; (22)Vapour Pressure: 6.75E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: CCOc1c(F)c(C#N)c(cc1OCC)C#N
2.InChI: InChI=1/C12H11FN2O2/c1-3-16-10-5-8(6-14)9(7-15)11(13)12(10)17-4-2/h5H,3-4H2,1-2H3
3.InChIKey: QUKCZYZZKGEXNQ-UHFFFAOYAS

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