2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]- supplier

Name
3-TERT-BUTYLSULFANYL-PYRIDINE-2-CARBONITRILE
EINECS
CAS No. 178811-40-0
Article Data3
CAS DataBase
Density 1.11 g/cm³
Solubility
Melting Point 38.3-38.6 °C
Formula C₁₀H₁₂N₂S
Boiling Point 322.7 °C at 760 mmHg
Molecular Weight 192.285
Flash Point 149 °C
Transport Information
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 3-t-butylthio-2-cyanopyridine;3-tert-Butylthio-2-cyanopyridine;3-tert-Butylsulfanyl-pyridine-2-carbonitrile;
PSA 61.98000
LogP 2.84388

2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]- Specification

This chemical is called 2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]-, and its IUPAC name is 3-tert-butylsulfanylpyridine-2-carbonitrile. With the molecular formula of C₁₀H₁₂N₂S, its molecular weight is 192.28. The CAS registry number of the chemical is 178811-40-0. Additionally, its product categories are Pyridine; Nucleotides and Nucleosides; 5-FOA; Bases & Related Reagents; Nucleotides.

Other characteristics of 2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]- can be summarised as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.18; (6)ACD/BCF (pH 7.4): 108.18; (7)ACD/KOC (pH 5.5): 994.59; (8)ACD/KOC (pH 7.4): 994.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.98 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 55.65 cm³; (15)Molar Volume: 173 cm³; (16)Polarizability: 22.06×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 149 °C; (20)Enthalpy of Vaporization: 56.46 kJ/mol; (21)Boiling Point: 322.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000274 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1ncccc1SC(C)(C)C
2.InChI: InChI=1/C10H12N2S/c1-10(2,3)13-9-5-4-6-12-8(9)7-11/h4-6H,1-3H3
3.InChIKey: VOYCFYNBUBXWDL-UHFFFAOYAN
4.Std. InChI: InChI=1S/C10H12N2S/c1-10(2,3)13-9-5-4-6-12-8(9)7-11/h4-6H,1-3H3
5.Std. InChIKey: VOYCFYNBUBXWDL-UHFFFAOYSA-N

Product Name

3-TERT-BUTYLSULFANYL-PYRIDINE-2-CARBONITRILE

2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]- Specification

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