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Name |
Cyclohexanecarboxylic acid 4-cyano-3,5-difluorophenyl ester |
EINECS | N/A |
CAS No. | 458549-24-1 | Density | 1.26 g/cm3 |
PSA | 50.09000 | LogP | 3.32218 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H13F2NO2 | Boiling Point | 367 °C at 760 mmHg |
Molecular Weight | 265.25 | Flash Point | 175.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Cyclohexanecarboxylic acid, 4-cyano-3,5-difluorophenyl ester |
This chemical is called Cyclohexanecarboxylic acid 4-cyano-3,5-difluorophenyl ester, and its systematic name is 4-cyano-3,5-difluorophenyl cyclohexanecarboxylate. With the molecular formula of C14H13F2NO2, its molecular weight is 265.25. The CAS registry number of this chemical is 458549-24-1.
Other characteristics of the Cyclohexanecarboxylic acid 4-cyano-3,5-difluorophenyl ester can be summarised as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 228.16; (6)ACD/BCF (pH 7.4): 228.16; (7)ACD/KOC (pH 5.5): 1696.79; (8)ACD/KOC (pH 7.4): 1696.79; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 63.74 cm3; (15)Molar Volume: 209.1 cm3; (16)Polarizability: 25.27×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 175.7 °C; (20)Enthalpy of Vaporization: 61.35 kJ/mol; (21)Boiling Point: 367 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Oc1cc(F)c(C#N)c(F)c1)C2CCCCC2
2.InChI: InChI=1/C14H13F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h6-7,9H,1-5H2
3.InChIKey: PPRDQADSLCFJCQ-UHFFFAOYAR
4.Std. InChI: InChI=1S/C14H13F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h6-7,9H,1-5H2