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1H-1,2,4-Triazole,1-(2-chloroethyl)- (3236-66-6)

Identification
Name:1H-1,2,4-Triazole,1-(2-chloroethyl)-
Synonyms:1-(2-Chloroethyl)-1H-1,2,4-triazole;
CAS:3236-66-6
Molecular Formula: C4H6ClN3
Molecular Weight: 131.56
InChI: InChI=1/C4H6ClN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
Molecular Structure: (C4H6ClN3) 1-(2-Chloroethyl)-1H-1,2,4-triazole;
Properties
Density:1.34 g/cm3
Refractive index:1.593
Specification:

The CAS register number of 1-(2-Chloroethyl)-1H-1,2,4-triazole is 3236-66-6. It also can be called as 1H-1,2,4-Triazole,1-(2-chloroethyl)- and the IUPAC name about this chemical is 1-(2-chloroethyl)-1,2,4-triazole. The molecular formula about this chemical is C4H6ClN3 and molecular weight is 131.56.

Physical properties about 1-(2-Chloroethyl)-1H-1,2,4-triazole are: (1)ACD/LogP: -0.26; (2)ACD/LogD (pH 5.5): -0.26; (3)ACD/LogD (pH 7.4): -0.26; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 17.12; (7)ACD/KOC (pH 7.4): 17.15; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 30.71Å2; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 33.09 cm3; (13)Molar Volume: 97.5 cm3; (14)Polarizability: 13.11x10-24cm3; (15)Surface Tension: 47.7 dyne/cm; (16)Enthalpy of Vaporization: 49.01 kJ/mol; (17)Boiling Point: 252.8 °C at 760 mmHg; (18)Vapour Pressure: 0.019 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCn1ncnc1
(2)InChI: InChI=1/C4H6ClN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
(3)InChIKey: UBSIYQGXRKNEJP-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C4H6ClN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
(5)Std. InChIKey: UBSIYQGXRKNEJP-UHFFFAOYSA-N

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