CAS No.50793-85-6,4-CYANOPHENYL 4-N-HEXYLBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50793-85-6
Name:	4-CYANOPHENYL 4-N-HEXYLBENZOATE

Formula:	C₂₀H₂₁NO₂
Molecular Weight:	307.392
Synonyms:	4-Hexylbenzoic acid 4-cyanophenyl ester;p-Cyanophenyl p-hexylbenzoate;
EINECS:	256-767-9
Density:	1.1 g/cm³
Melting Point:	43-47 °C
Boiling Point:	464.8 °C at 760 mmHg
Flash Point:	231.8 °C
Risk Codes:	20/21/22
Safety:	22-36/37/39
Transport Information:	3439
PSA:	50.09000
LogP:	4.90028

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Specification

The Benzoic acid, 4-hexyl-,4-cyanophenyl ester, with the CAS registry number 50793-85-6, is also known as 4-Hexylbenzoic acid 4-cyanophenyl ester and p-Cyanophenyl p-hexylbenzoate. Its EINECS registry number is 256-767-9. This chemical's molecular formula is C₂₀H₂₁NO₂and molecular weight is 307.39. What's more, its systematic name is called 4-Cyanophenyl 4-hexylbenzoate.

Physical properties about this chemical are: (1)ACD/LogP: 6.49; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.49; (4)ACD/LogD (pH 7.4): 6.49; (5)ACD/BCF (pH 5.5): 50440.77; (6)ACD/BCF (pH 7.4): 50440.77; (7)ACD/KOC (pH 5.5): 80878.5; (8)ACD/KOC (pH 7.4): 80878.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 90.29 cm³; (15)Molar Volume: 277 cm³; (16)Polarizability: 35.79×10^-24cm³; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 231.8 °C; (20)Enthalpy of Vaporization: 72.63 kJ/mol; (21)Boiling Point: 464.8 °C at 760 mmHg; (22)Vapour Pressure: 8.09E-09 mmHg at 25 °C; (23)Melting Point: 43-47 °C.

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin or swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. This chemical's dust can not be breathed.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(C#N)cc1)c2ccc(cc2)CCCCCC
(2) InChI: InChI=1/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3
(3) InChIKey: DEUWEGPRKHPNKB-UHFFFAOYAW