Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1H-Pyrazole,5-isothiocyanato-1,3-dimethyl- |
EINECS | N/A |
CAS No. | 205246-65-7 | Density | 1.201 g/cm3 |
PSA | 62.27000 | LogP | 1.46280 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H7N3S | Boiling Point | 285.595 °C at 760 mmHg |
Molecular Weight | 153.20 | Flash Point | 126.524 °C |
Transport Information | N/A | Appearance | N/A |
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; |
Article Data | 2 |
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