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4-Cyanophenyl 4-butylbenzoate

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Name

4-Cyanophenyl 4-butylbenzoate

EINECS 254-085-6
CAS No. 38690-77-6 Density 1.14 g/cm3
PSA 50.09000 LogP 4.12008
Solubility N/A Melting Point 67-69 °C(lit.)
Formula C18H17NO2 Boiling Point 441.9 °C at 760 mmHg
Molecular Weight 279.338 Flash Point 218.8 °C
Transport Information UN 3439 6.1/PG 3 Appearance N/A
Safety 36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 38690-77-6 (4-CYANOPHENYL 4-N-BUTYLBENZOATE) Hazard Symbols HarmfulXn
Synonyms

Benzoic acid, 4-butyl-,4-cyanophenyl ester;4-Cyanophenyl 4'-butylbenzoate;4'-Cyanophenyl 4-butylbenzoate;p-Cyanophenyl p-butylbenzoate;p-Cyanophenyl p-n-butylbenzoate;p-Cyanophenyl p'-butylbenzoate;p'-Cyanophenyl p-butylbenzoate;

 

4-Cyanophenyl 4-butylbenzoate Specification

This product is an organic compound with the formula C18H17NO2. The systematic name of this chemical is 4-Cyanophenyl 4-butylbenzoate. Its EINECS number is 254-085-6. With the CAS registry number 38690-77-6, it is also named as Benzoic acid, 4-butyl-,4-cyanophenyl ester. In addition, the molecular weight is 279.33. It should be sealed and stored in a cool and dry place. This chemical is harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing. It is used as intermediates of liquid crystals.

Physical properties of 4-Cyanophenyl 4-butylbenzoate are: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.43; (5)ACD/BCF (pH 5.5): 7854.7; (6)ACD/BCF (pH 7.4): 7854.7; (7)ACD/KOC (pH 5.5): 21366.05; (8)ACD/KOC (pH 7.4): 21366.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 81.03 cm3; (15)Molar Volume: 244.5 cm3; (16)Polarizability: 32.12×10-24 cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 218.8 °C; (20)Enthalpy of Vaporization: 69.92 kJ/mol; (21)Boiling Point: 441.9 °C at 760 mmHg; (22)Vapour Pressure: 5.26E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(C#N)cc1)c2ccc(cc2)CCCC
(2)Std. InChI: InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
(3)Std. InChIKey: XQRFASOUJIKXRE-UHFFFAOYSA-N 

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