CAS No.170859-72-0,3-(3-HYDROXY-PROP-1-YNYL)-BENZONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	170859-72-0
Name:	3-(3-HYDROXY-PROP-1-YNYL)-BENZONITRILE
Article Data:	6

Formula:	C₁₀H₇NO
Molecular Weight:	157.172
Synonyms:	Benzonitrile,3-(3-hydroxy-1-propynyl)- (9CI);3-(3-Cyanophenyl)-2-propyn-1-ol;
Density:	1.2g/cm³
Boiling Point:	317.1 °C at 760 mmHg
Flash Point:	145.6 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	44.02000
LogP:	0.90208

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Specification

The Benzonitrile,3-(3-hydroxy-1-propyn-1-yl)-, with CAS registry number 170859-72-0, has the systematic name of 3-(3-hydroxyprop-1-yn-1-yl)benzonitrile. Besides this, it is also called 3-(3-Cyanophenyl)-2-propyn-1-ol. And the chemical formula of this chemical is C₁₀H₇NO.

Physical properties of Benzonitrile,3-(3-hydroxy-1-propyn-1-yl)-: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.83; (6)ACD/BCF (pH 7.4): 12.83; (7)ACD/KOC (pH 5.5): 216.27; (8)ACD/KOC (pH 7.4): 216.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 44.75 cm³; (15)Molar Volume: 130.1 cm³; (16)Polarizability: 17.74×10^-24cm³; (17)Surface Tension: 62.4 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 145.6 °C; (20)Enthalpy of Vaporization: 58.97 kJ/mol; (21)Boiling Point: 317.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000165 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-bromo-benzonitrile and prop-2-yn-1-ol. This reaction will need reagents Et₃N, pyridine, Ph₃P, CuI. The reaction time is 6 hour(s) with reaction temperature of 75 ℃. The yield is about 58%.

Uses of Benzonitrile,3-(3-hydroxy-1-propyn-1-yl)-: it can be used to produce (3-Cyanophenyl)acetylene. This reaction will need reagents MnO₂, KOH and solvent CH₂Cl₂. The reaction time is 1 hour(s). The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(C#CCO)c1
(2)InChI: InChI=1/C10H7NO/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2
(3)InChIKey: VQBKNKNTCZEENN-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H7NO/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2
(5)Std. InChIKey: VQBKNKNTCZEENN-UHFFFAOYSA-N