Benzonitrile,4-[1-(cyclopropylcarbonyl)-2-oxopropoxy]-2,6-dimethyl- supplier

Name
4-((1-Cyclopropyl-1,3-dioxobutan-2-yl)oxy)-2,6-dimethylbenzonitrile
EINECS
CAS No. 913346-12-0
Article Data4
CAS DataBase
Density 1.184g/cm³
Solubility
Melting Point 118℃
Formula C₁₆H₁₇NO₃
Boiling Point 454.945 °C at 760 mmHg
Molecular Weight 271.316
Flash Point 198.367 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-((1-CYCLOPROPYL-1,3-DIOXOBUTAN-2-YL)OXY)-2,6-DIMETHYLBENZONITRILE;
PSA 67.16000
LogP 2.49058

Benzonitrile,4-[1-(cyclopropylcarbonyl)-2-oxopropoxy]-2,6-dimethyl- Specification

The Benzonitrile,4-[1-(cyclopropylcarbonyl)-2-oxopropoxy]-2,6-dimethyl-, with CAS registry number 913346-12-0, has the systematic name of 4-[1-(cyclopropanecarbonyl)-2-oxo-propoxy]-2,6-dimethyl-benzonitrile. And the chemical formula of this chemical is C₁₆H₁₇NO₃.

Physical properties of Benzonitrile,4-[1-(cyclopropylcarbonyl)-2-oxopropoxy]-2,6-dimethyl-: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.154; (5)ACD/BCF (pH 5.5): 148.388; (6)ACD/BCF (pH 7.4): 146.508; (7)ACD/KOC (pH 5.5): 1247.029; (8)ACD/KOC (pH 7.4): 1231.228; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 67.16 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 72.863 cm³; (15)Molar Volume: 229.172 cm³; (16)Polarizability: 28.885×10^-24cm³; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.184 g/cm³; (19)Flash Point: 198.367 °C; (20)Enthalpy of Vaporization: 71.462 kJ/mol; (21)Boiling Point: 454.945 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(cc(c1C#N)C)OC(C(=O)C)C(=O)C2CC2
(2)InChI: InChI=1/C16H17NO3/c1-9-6-13(7-10(2)14(9)8-17)20-16(11(3)18)15(19)12-4-5-12/h6-7,12,16H,4-5H2,1-3H3
(3)InChIKey: LCTIRVMGKZAOEB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C16H17NO3/c1-9-6-13(7-10(2)14(9)8-17)20-16(11(3)18)15(19)12-4-5-12/h6-7,12,16H,4-5H2,1-3H3
(5)Std. InChIKey: LCTIRVMGKZAOEB-UHFFFAOYSA-N

Product Name

4-((1-Cyclopropyl-1,3-dioxobutan-2-yl)oxy)-2,6-dimethylbenzonitrile

Benzonitrile,4-[1-(cyclopropylcarbonyl)-2-oxopropoxy]-2,6-dimethyl- Specification

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