4-tert-Butyldiphenyl sulfide supplier

Name
4-tert-Butyldiphenyl sulfide
EINECS
CAS No. 85609-03-6
Article Data29
CAS DataBase
Density 1.05g/cm³
Solubility
Melting Point
Formula C₁₆H₁₈S
Boiling Point 352.6 °C at 760 mmHg
Molecular Weight 242.385
Flash Point 158.9 °C
Transport Information
Appearance
Safety
Risk Codes R41; R36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 85609-03-6
PSA 25.30000
LogP 5.13530

4-tert-Butyldiphenyl sulfide Specification

The Benzene,1-(1,1-dimethylethyl)-4-(phenylthio)-, with CAS registry number 85609-03-6, has the systematic name of 1-tert-butyl-4-(phenylsulfanyl)benzene. Besides this, it is also called 4-tert-Butylphenyl phenyl sulfide. And the chemical formula of this chemical is C₁₆H₁₈S.

Physical properties of Benzene,1-(1,1-dimethylethyl)-4-(phenylthio)-: (1)ACD/LogP: 6.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.14; (4)ACD/LogD (pH 7.4): 6.14; (5)ACD/BCF (pH 5.5): 27234.87; (6)ACD/BCF (pH 7.4): 27234.87; (7)ACD/KOC (pH 5.5): 52029.25; (8)ACD/KOC (pH 7.4): 52029.25; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 77.99 cm³; (15)Molar Volume: 230 cm³; (16)Polarizability: 30.92×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Enthalpy of Vaporization: 57.39 kJ/mol; (19)Vapour Pressure: 7.71E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1ccccc1)c2ccc(cc2)C(C)(C)C
(2)InChI: InChI=1/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3
(3)InChIKey: KGRAEJDVHXHGSQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3
(5)Std. InChIKey: KGRAEJDVHXHGSQ-UHFFFAOYSA-N

Product Name

4-tert-Butyldiphenyl sulfide

4-tert-Butyldiphenyl sulfide Specification

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