CAS No.135206-76-7,3-CHLOROMETHYL-1-METHYL-1H-[1,2,4]TRIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	135206-76-7
Name:	3-CHLOROMETHYL-1-METHYL-1H-[1,2,4]TRIAZOLE
Article Data:	5

Formula:	C₄H₆ClN₃
Molecular Weight:	168.026
Synonyms:	1H-1,2,4-Triazole, 3-(chloromethyl)-1-methyl-;
Density:	1.36 g/cm³
Boiling Point:	255.3 °C at 760 mmHg
Flash Point:	108.2 °C
PSA:	30.71000
LogP:	0.55390

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Specification

The 3-Chloromethyl-1-methyl-H-[1,2,4]triazole, with the CAS registry number of 135206-76-7, is also known as 1H-1,2,4-Triazole, 3-(chloromethyl)-1-methyl-. This chemical's molecular formula is C₄H₆ClN₃ and molecular weight is 131.56.

Physical properties about the 3-Chloromethyl-1-methyl-H-[1,2,4]triazole are: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.82; (8)ACD/KOC (pH 7.4): 14.84; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 32.9 cm³; (15)Molar Volume: 96.7 cm³; (16)Surface Tension: 43.9 dyne/cm; (17)Density: 1.36 g/cm³; (18)Flash Point: 108.2 °C; (19)Enthalpy of Vaporization: 49.28 kJ/mol; (20)Boiling Point: 255.3 °C at 760 mmHg; (21)Vapour Pressure: 0.0164 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCc1ncn(n1)C
(2) InChI: InChI=1/C4H6ClN3/c1-8-3-6-4(2-5)7-8/h3H,2H2,1H3
(3) InChIKey: XUBUISLMIHBGTE-UHFFFAOYAH