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61266-32-8

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Basic Information
CAS No.: 61266-32-8
Name: 3-(4-NITRO-PHENYL)-PROP-2-YN-1-OL
Article Data: 75
Molecular Structure:
Molecular Structure of 61266-32-8 (3-(4-NITRO-PHENYL)-PROP-2-YN-1-OL)
Formula: C9H7NO3
Molecular Weight: 177.159
Synonyms: 3-(4-Nitrophenyl)-2-propyn-1-ol;3-(4-Nitrophenyl)propargyl alcohol;3-(p-Nitrophenyl)propargyl alcohol;
Density: 1.34 g/cm3
Boiling Point: 339.9 °C at 760 mmHg
Flash Point: 152.4 °C
Hazard Symbols: IrritantXi
PSA: 66.05000
LogP: 1.46180
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Specification

This chemical is called 2-Propyn-1-ol, 3-(4-nitrophenyl)-, and its CAS registry number is 61266-32-8. With the molecular formula of C9H7NO3, its molecular weight is 177.16.

Other characteristics of the 2-Propyn-1-ol, 3-(4-nitrophenyl)- can be summarised as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.44; (6)ACD/BCF (pH 7.4): 21.44; (7)ACD/KOC (pH 5.5): 312.3; (8)ACD/KOC (pH 7.4): 312.3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 46.22 cm3; (15)Molar Volume: 132.1 cm3; (16)Polarizability: 18.32×10-24cm3; (17)Surface Tension: 64.8 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 152.4 °C; (20)Enthalpy of Vaporization: 61.58 kJ/mol; (21)Boiling Point: 339.9 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)c1ccc(C#CCO)cc1
2.InChI: InChI=1/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2
3.InChIKey: IVTAMNNBGCKOBI-UHFFFAOYAB