Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-tert-Butyldiphenyl sulfide |
EINECS | N/A |
CAS No. | 85609-03-6 | Density | 1.05g/cm3 |
PSA | 25.30000 | LogP | 5.13530 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H18S | Boiling Point | 352.6 °C at 760 mmHg |
Molecular Weight | 242.385 | Flash Point | 158.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | R41; R36/37/38 | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
85609-03-6 |
Article Data | 29 |
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