CAS No.328084-14-6,(5-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	328084-14-6
Name:	(5-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID

Formula:	C₁₀H₉N₃O₂
Molecular Weight:	203.2
Synonyms:	(3-Phenyl-1H-1,2,4-triazol-5-yl)aceticacid;(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid;
Density:	1.383 g/cm³
Boiling Point:	499.388 °C at 760 mmHg
Flash Point:	255.821 °C
PSA:	78.87000
LogP:	1.09880

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Specification

The 1H-1,2,4-Triazole-3-aceticacid, 5-phenyl-, with the CAS registry number 328084-14-6, is also known as (5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid. This chemical's molecular formula is C₁₀H₉N₃O₂ and molecular weight is 203.2. What's more, its systematic name is 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid.

Physical properties of 1H-1,2,4-Triazole-3-aceticacid, 5-phenyl- are: (1)ACD/LogP: -0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 2; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 78.87 Å²; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 52.574 cm³; (11)Molar Volume: 146.931 cm³; (12)Polarizability: 20.842×10^-24cm³; (13)Surface Tension: 71.276 dyne/cm; (14)Density: 1.383 g/cm³; (15)Flash Point: 255.821 °C; (16)Enthalpy of Vaporization: 80.852 kJ/mol; (17)Boiling Point: 499.388 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=N2)CC(=O)O
(2)InChI: InChI=1S/C10H9N3O2/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
(3)InChIKey: LUBYKFDMRGPUHL-UHFFFAOYSA-N