CAS No.674287-63-9,5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	674287-63-9
Name:	5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Formula:	C₃H₂BrN₃O₂
Molecular Weight:	191.972
Synonyms:	5-Bromo-1H-1,2,4-triazole-3-carboxylic acid;
Density:	2.315 g/cm³
Boiling Point:	495.2 °C at 760 mmHg
Flash Point:	253.3 °C
PSA:	78.87000
LogP:	0.26540

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Specification

The 1H-1,2,4-Triazole-3-carboxylicacid, 5-bromo- has the CAS registry number 674287-63-94. This chemical's molecular formula is C₃H₂BrN₃O₂ and formula weight is 191.97. What's more, its systematic name is 5-Bromo-1H-1,2,4-triazole-3-carboxylic acid.

Physical properties of 1H-1,2,4-Triazole-3-carboxylicacid, 5-bromo- are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 78.87 Å²; (9)Index of Refraction: 1.684; (10)Molar Refractivity: 31.48 cm³; (11)Molar Volume: 82.9 cm³; (12)Surface Tension: 108.8 dyne/cm; (13)Density: 2.315 g/cm³; (14)Flash Point: 253.3 °C; (15)Enthalpy of Vaporization: 80.33 kJ/mol; (16)Boiling Point: 495.2 °C at 760 mmHg; (17)Vapour Pressure: 1.26E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1(nc([nH]n1)Br)C(=O)O
(2)InChI: InChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
(3)InChIKey: PDLIDTOGYMYMLD-UHFFFAOYSA-N