1H-Pyrazole,5-isothiocyanato-1,3-dimethyl- supplier

Name
5-ISOTHIOCYANATO-1,3-DIMETHYL-1H-PYRAZOLE
EINECS
CAS No. 205246-65-7
Article Data2
CAS DataBase
Density 1.201 g/cm³
Solubility
Melting Point
Formula C₆H₇N₃S
Boiling Point 285.595 °C at 760 mmHg
Molecular Weight 153.20
Flash Point 126.524 °C
Transport Information
Appearance
Safety 26-36/37/39-45
Risk Codes 20/21-25-34
Molecular Structure
Hazard Symbols T
Synonyms 1,3-Dimethylpyrazol-5-isothiocyanate;5-Isothiocyanato-1,3-dimethyl-1H-pyrazole;
PSA 62.27000
LogP 1.46280

1H-Pyrazole,5-isothiocyanato-1,3-dimethyl- Specification

The 1H-Pyrazole,5-isothiocyanato-1,3-dimethyl-, with the CAS registry number 205246-65-7, is also known as 1,3-Dimethylpyrazol-5-isothiocyanate. This chemical's molecular formula is C₆H₇N₃S and molecular weight is 153.20. What's more, its IUPAC name is 5-isothiocyanato-1,3-dimethylpyrazole.

Physical properties of 1H-Pyrazole,5-isothiocyanato-1,3-dimethyl- are: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 54; (8)ACD/KOC (pH 7.4): 54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.27 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 44.664 cm³; (15)Molar Volume: 127.604 cm³; (16)Polarizability: 17.706×10^-24cm³; (17)Surface Tension: 38.868 dyne/cm; (18)Density: 1.201 g/cm³; (19)Flash Point: 126.524 °C; (20)Enthalpy of Vaporization: 50.36 kJ/mol; (21)Boiling Point: 285.595 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(n(n1)C)N=C=S
(2)Std. InChI: InChI=1S/C6H7N3S/c1-5-3-6(7-4-10)9(2)8-5/h3H,1-2H3
(3)Std. InChIKey: DOQKYIFHYNIMDJ-UHFFFAOYSA-N

Product Name

5-ISOTHIOCYANATO-1,3-DIMETHYL-1H-PYRAZOLE

1H-Pyrazole,5-isothiocyanato-1,3-dimethyl- Specification

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