2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)- supplier

Name
BAY 11-7085
EINECS
CAS No. 196309-76-9
Density 1.144 g/cm³
Solubility DMSO: >25 mg/mL, soluble
Melting Point 80-82℃
Formula C₁₃H₁₅NO₂S
Boiling Point 407.1 °C at 760 mmHg
Molecular Weight 249.3287
Flash Point 200 °C
Transport Information
Appearance white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile;
PSA 66.31000
LogP 3.87588

2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)- Specification

The 2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)-, with the CAS registry number 196309-76-9, is also known as (E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile. It belongs to the product category of Cytokine signaling. This chemical's molecular formula is C₁₃H₁₅NO₂S and molecular weight is 249.3287. What's more, its systematic name is called (2E)-3-[(4-tert-Butylphenyl)sulfonyl]prop-2-enenitrile.

Physical properties about 2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)- are: (1)ACD/LogP: 2.51; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.64; (6)ACD/BCF (pH 7.4): 47.64; (7)ACD/KOC (pH 5.5): 552.97; (8)ACD/KOC (pH 7.4): 552.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.31 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 67.83 cm³; (15)Molar Volume: 217.9 cm3; (16)Polarizability: 26.89×10^-24 cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.144 g/cm³; (19)Flash Point: 200 °C; (20)Enthalpy of Vaporization: 65.9 kJ/mol; (21)Boiling Point: 407.1 °C at 760 mmHg; (22)Vapour Pressure: 7.73E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C=C\S(=O)(=O)c1ccc(cc1)C(C)(C)C
(2) InChI: InChI=1/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+
(3) InChIKey: VHKZGNPOHPFPER-ONNFQVAWBU

Product Name

BAY 11-7085

2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)- Specification

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