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4-Cyano-1H-indazole

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Name

4-Cyano-1H-indazole

EINECS N/A
CAS No. 861340-10-5 Density 1.33 g/cm3
PSA 52.47000 LogP 1.43458
Solubility N/A Melting Point 157-160 °C(Solv: ligroine (8032-32-4))
Formula C8H5N3 Boiling Point 370.3 °C at 760 mmHg
Molecular Weight 143.148 Flash Point 126.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 861340-10-5 (1H-Indazole-4-carbonitrile) Hazard Symbols N/A
Synonyms

4-Indazolenitrile(2CI);

Article Data 3

4-Cyano-1H-indazole Specification

The 4-Cyano-1H-indazole, with the CAS registry number 861340-10-5, has the systematic name and IUPAC name of 1H-indazole-4-carbonitrile. The molecular formula of the chemical is C8H5N3. And it belongs to the product categories of Building Blocks and Indazole.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 52.47 Å2; (9)Index of Refraction: 1.684; (10)Molar Refractivity: 40.6 cm3; (11)Molar Volume: 106.8 cm3; (12)Polarizability: 16.09×10-24cm3; (13)Surface Tension: 75.3 dyne/cm; (14)Density: 1.33 g/cm3; (15)Flash Point: 126.7 °C; (16)Enthalpy of Vaporization: 61.72 kJ/mol; (17)Boiling Point: 370.3 °C at 760 mmHg; (18)Vapour Pressure: 1.12E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c2cn[nH]c2c1)C#N
(2)InChI: InChI=1/C8H5N3/c9-4-6-2-1-3-8-7(6)5-10-11-8/h1-3,5H,(H,10,11)
(3)InChIKey: SBVHLMVTWNMOPU-UHFFFAOYAH

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