4-tert-Butylbenzoylacetonitrile supplier

Name
3-(4-TERT-BUTYLPHENYL)-3-OXOPROPANENITRILE
EINECS
CAS No. 39528-62-6
Article Data14
CAS DataBase
Density 1.018 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₅NO
Boiling Point 348.5 °C at 760 mmHg
Molecular Weight 201.268
Flash Point 164.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (p-tert-Butylbenzoyl)acetonitrile;3-(4-tert-Butylphenyl)-3-oxopropanenitrile;
PSA 40.86000
LogP 3.08048

4-tert-Butylbenzoylacetonitrile Specification

The 4-tert-Butylbenzoylacetonitrile, with CAS registry number of 39528-62-6, has the systematic name of 3-(4-tert-butylphenyl)-3-oxopropanenitrile. And the molecular formula of the chemical is C₁₃H₁₅NO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 61.56; (6)ACD/BCF (pH 7.4): 52.23; (7)ACD/KOC (pH 5.5): 663.89; (8)ACD/KOC (pH 7.4): 563.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 59.21 cm³; (15)Molar Volume: 197.5 cm³; (16)Polarizability: 23.47×10^-24cm³; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.018 g/cm³; (19)Flash Point: 164.5 °C; (20)Enthalpy of Vaporization: 59.28 kJ/mol; (21)Boiling Point: 348.5 °C at 760 mmHg; (22)Vapour Pressure: 5.03E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCC(=O)c1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
(3)InChIKey: LKZFEKFWLCDIBF-UHFFFAOYAV

Product Name

3-(4-TERT-BUTYLPHENYL)-3-OXOPROPANENITRILE

4-tert-Butylbenzoylacetonitrile Specification

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