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4-Cumylphenhyl chloroformate

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Name

4-Cumylphenhyl chloroformate

EINECS N/A
CAS No. 82941-10-4 Density 1.168 g/cm3
PSA 26.30000 LogP 4.75010
Solubility N/A Melting Point N/A
Formula C16H15ClO2 Boiling Point 350.73 °C at 760 mmHg
Molecular Weight 274.747 Flash Point 155.693 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 82941-10-4 (4-Cumylphenhyl chloroformate) Hazard Symbols N/A
Synonyms

4-Cumylphenylchloroformate;p-Cumylphenyl chloroformate;

 

4-Cumylphenhyl chloroformate Specification

The systematic name of 4-Cumylphenhyl chloroformate is 4-(1-methyl-1-phenylethyl)phenyl chlorocarbonate. With the CAS registry number 82941-10-4, it is also named as Carbonochloridic acid 4-(1-methyl-1-phenylethyl)phenyl ester. In addition, its molecular formula is C16H15ClO2 and molecular weight is 274.75.

The other characteristics of 4-Cumylphenhyl chloroformate can be summarized as: (1)ACD/LogP: 4.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 6817; (6)ACD/BCF (pH 7.4): 6817; (7)ACD/KOC (pH 5.5): 19306; (8)ACD/KOC (pH 7.4): 19306; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 75.962 cm3; (15)Molar Volume: 235.212 cm3; (16)Polarizability: 30.114×10-24cm3; (17)Surface Tension: 39.573 dyne/cm; (18)Density: 1.168 g/cm3; (19)Flash Point: 155.693 °C; (20)Enthalpy of Vaporization: 59.536 kJ/mol; (21)Boiling Point: 350.73 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(Cl)Oc1ccc(cc1)C(c2ccccc2)(C)C
(2)InChI: InChI=1/C16H15ClO2/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11H,1-2H3
(3)InChIKey: XSIZHTUSUPHZFF-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C16H15ClO2/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11H,1-2H3
(5)Std. InChIKey: XSIZHTUSUPHZFF-UHFFFAOYSA-N

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