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

  • Name Benzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-
  • EINECSN/A
  • CAS No. 33143-92-9
  • Density1.06 g/cm3
  • PSA33.02000
  • LogP2.34888
  • SolubilityN/A
  • Melting Point30 °C
  • FormulaC12H11NO
  • Boiling Point313.4 °C at 760 mmHg
  • Molecular Weight185.225
  • Flash Point132.2 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36/37/39
  • Risk Codes20/21/22-36/37/38
  • Molecular Structure
    Molecular Structure of 33143-92-9 (4-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data7

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

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