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Name |
1H-1,2,4-Triazole-3-aceticacid, 5-phenyl- |
EINECS | N/A |
CAS No. | 328084-14-6 | Density | 1.383 g/cm3 |
PSA | 78.87000 | LogP | 1.09880 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H9N3O2 | Boiling Point | 499.388 °C at 760 mmHg |
Molecular Weight | 203.2 | Flash Point | 255.821 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(3-Phenyl-1H-1,2,4-triazol-5-yl)aceticacid;(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid; |
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