-
Name
Cyclohexanecarboxylic acid, 4-cyano-3,5-difluorophenyl ester
- EINECS
- CAS No. 458549-24-1
- Density 1.26 g/cm3
- Solubility
- Melting Point
- Formula C14H13F2NO2
- Boiling Point 367 °C at 760 mmHg
- Molecular Weight 265.25
- Flash Point 175.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Cyclohexanecarboxylic acid, 4-cyano-3,5-difluorophenyl ester
- PSA 50.09000
- LogP 3.32218
Cyclohexanecarboxylic acid 4-cyano-3,5-difluorophenyl ester Specification
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
Related Products
- Cyclohexanecarboxylic acid
- Cyclohexanecarboxylic acid 4-cyano-3,5-difluorophenyl ester
- Cyclohexanecarboxylic acid chloride
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- Cyclohexanecarboxylic acid, 2-chloro-, trans- (8CI,9CI)
- Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester, trans-
- Cyclohexanecarboxylic acid, 4-amino-, lactam
- Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1-methylpropyl ester
- Cyclohexanecarboxylic acid, 4-heptyl-, trans-
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