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210884-99-4

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Basic Information
CAS No.: 210884-99-4
Name: 2-(3-Hydroxyprop-1-ynyl)benzonitrile
Article Data: 5
Molecular Structure:
Molecular Structure of 210884-99-4 (2-(3-Hydroxyprop-1-ynyl)benzonitrile)
Formula: C10H7NO
Molecular Weight: 157.172
Synonyms: 2-(3-HYDROXYPROP-1-YNYL)BENZONITRILE;2-(3-hydroxy-1-propyn-1-yl)benzonitrile(SALTDATA: FREE)
Density: 1.2 g/cm3
Boiling Point: 341 °C at 760 mmHg
Flash Point: 160 °C
Hazard Symbols: IrritantXi
PSA: 44.02000
LogP: 0.90208
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Specification

This chemical is called 2-(3-Hydroxyprop-1-ynyl)benzonitrile, and its systematic name is 2-(3-hydroxyprop-1-yn-1-yl)benzonitrile. With the molecular formula of C10H7NO, its molecular weight is 157.17. The CAS registry number of the chemical is 210884-99-4. Additionally, this chemical is irritant, please be careful when you use it.

Other characteristics of 2-(3-Hydroxyprop-1-ynyl)benzonitrile can be summarised as followings: (1)ACD/LogP: 1.76; (2)# of Rule of 5; (3)Violations: 0; (4)ACD/LogD (pH 5.5): 1.76; (5)ACD/LogD (pH 7.4): 1.76; (6)ACD/BCF (pH 5.5): 12.83; (7)ACD/BCF (pH 7.4): 12.83; (8)ACD/KOC (pH 5.5): 216.27; (9)ACD/KOC (pH 7.4): 216.27; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 33.02 Å2; (14)Index of Refraction: 1.604; (15)Molar Refractivity: 44.75 cm3; (16)Molar Volume: 130.1 cm3; (17)Polarizability: 17.74×10-24cm3; (18)Surface Tension: 62.4 dyne/cm; (19)Density: 1.2 g/cm3; (20)Flash Point: 160 °C; (21)Enthalpy of Vaporization: 61.7 kJ/mol; (22)Boiling Point: 341 °C at 760 mmHg; (23)Vapour Pressure: 3.2E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1ccccc1C#CCO
2.InChI: InChI=1/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-2,4-5,12H,7H2
3.InChIKey: ABSXJTJGIGJBOE-UHFFFAOYAG
4.Std. InChI: InChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-2,4-5,12H,7H2
5.Std. InChIKey: ABSXJTJGIGJBOE-UHFFFAOYSA-N