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80151-16-2

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Basic Information
CAS No.: 80151-16-2
Name: 4-(3-HYDROXY-PROP-1-YNYL)-BENZONITRILE
Article Data: 38
Molecular Structure:
Molecular Structure of 80151-16-2 (4-(3-HYDROXY-PROP-1-YNYL)-BENZONITRILE)
Formula: C10H7NO
Molecular Weight: 157.172
Synonyms: Benzonitrile,4-(3-hydroxy-1-propynyl)- (9CI);3-(4-Cyanophenyl)-2-propyn-1-ol;4-(3-Hydroxy-1-propynyl)benzonitrile;
Density: 1.2 g/cm3
Boiling Point: 324.2 °C at 760 mmHg
Flash Point: 149.8 °C
Hazard Symbols: IrritantXi
PSA: 44.02000
LogP: 0.90208
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Specification

The CAS register number of Benzonitrile,4-(3-hydroxy-1-propyn-1-yl)- is 80151-16-2. It also can be called as 4-(3-Hydroxyprop-1-ynyl)benzonitrile and the systematic name about this chemical is 4-(3-hydroxyprop-1-yn-1-yl)benzonitrile. The molecular formula about this chemical is C10H7NO and molecular weight is 157.17.

Physical properties about Benzonitrile,4-(3-hydroxy-1-propyn-1-yl)- are: (1)ACD/LogP: 1.76; (2)#H bond acceptors: 2; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 33.02Å2; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 44.75 cm3; (8)Molar Volume: 130.1 cm3; (9)Polarizability: 17.74x10-24cm3; (10)Surface Tension: 62.4 dyne/cm; (11)Flash Point: 149.8 °C; (12)Enthalpy of Vaporization: 59.77 kJ/mol; (13)Boiling Point: 324.2 °C at 760 mmHg; (14)Vapour Pressure: 0.000102 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C#CCO)cc1
(2)InChI: InChI=1/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2
(3)InChIKey: WUBRVKKUJQPDQN-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2
(5)Std. InChIKey: WUBRVKKUJQPDQN-UHFFFAOYSA-N