Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]- supplier

Name
4-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE
EINECS
CAS No. 33143-92-9
Article Data7
CAS DataBase
Density 1.06 g/cm³
Solubility
Melting Point 30 °C
Formula C₁₂H₁₁NO
Boiling Point 313.4 °C at 760 mmHg
Molecular Weight 185.225
Flash Point 132.2 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Benzonitrile,4-[(1,1-dimethyl-2-propynyl)oxy]- (9CI);4-Cyanophenyl-1,1-dimethylpropargylether;4-[(1,1-Dimethyl-2-propynyl)oxy]benzonitrile;4-[(1,1-Dimethylprop-2-yn-1-yl)oxy]benzonitrile;
PSA 33.02000
LogP 2.34888

Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]- Specification

The Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-, with the CAS registry number 33143-92-9, is also known as 4-[(1,1-Dimethyl-2-propynyl)oxy]benzonitrile. This chemical's molecular formula is C₁₂H₁₁NO and molecular weight is 185.22. What's more, its systematic name is 4-[(1,1-dimethylprop-2-yn-1-yl)oxy]benzonitrile.

Physical properties of Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 56.17; (6)ACD/BCF (pH 7.4): 56.17; (7)ACD/KOC (pH 5.5): 622.16; (8)ACD/KOC (pH 7.4): 622.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 54.02 cm³; (15)Molar Volume: 173.6 cm³; (16)Polarizability: 21.41×10^-24cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 132.2 °C; (20)Enthalpy of Vaporization: 55.45 kJ/mol; (21)Boiling Point: 313.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000497 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(OC(C#C)(C)C)cc1
(2)InChI: InChI=1S/C12H11NO/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-8H,2-3H3
(3)InChIKey: BJBUSSBIFHSXBR-UHFFFAOYSA-N

Product Name

4-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE

Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]- Specification

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