-
Name
4-[1,2,4]TRIAZOL-1-YL-BUTYRIC ACID
- EINECS
- CAS No. 158147-52-5
- Article Data5
- CAS DataBase
- Density 1.34 g/cm3
- Solubility
- Melting Point
- Formula C6H9N3O2
- Boiling Point 391.5 °C at 760 mmHg
- Molecular Weight 155.156
- Flash Point 190.6 °C
- Transport Information
- Appearance
- Safety
-
Risk Codes
Xi:;
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 4-(1,2,4-Triazol-1-yl)butanoic acid;4-(1H-1,2,4-Triazol-1-yl)butanoic acid;4-[1,2,4]Triazol-1-yl-butyric acid;
- PSA 68.01000
- LogP 0.14290
1H-1,2,4-Triazole-1-butanoic acid Specification
The 1H-1,2,4-Triazole-1-butanoic acid, with the CAS registry number 158147-52-5, is also known as 4-(1H-1,2,4-Triazol-1-yl)butanoic acid. This chemical's molecular formula is C6H9N3O2 and molecular weight is 155.15. What's more, its systematic name is 4-(1,2,4-triazol-1-yl)butanoic acid.
Physical properties of 1H-1,2,4-Triazole-1-butanoic acid are: (1)ACD/LogP: -0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.84; (4)ACD/LogD (pH 7.4): -3.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 39.41 cm3; (15)Molar Volume: 115.3 cm3; (16)Polarizability: 15.62×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 190.6 °C; (20)Enthalpy of Vaporization: 67.62 kJ/mol; (21)Boiling Point: 391.5 °C at 760 mmHg; (22)Vapour Pressure: 7.84E-07 mmHg at 25°C.
Preparation of 1H-1,2,4-Triazole-1-butanoic acid: this chemical can be prepared by 4-[1,2,4]triazol-1-yl-butyric acid benzyl ester at the ambient temperature. This reaction will need reagent H2 and solvent ethanol. This reaction will also need catalyst 5% Pd/C. The yield is about 61%.
![1H-1,2,4-Triazole-1-butanoic acid can be prepared by 4-[1,2,4]triazol-1-yl-butyric acid benzyl ester at the ambient temperature](/UserFilesUpload/Preparation of 1H-1,2,4-Triazole-1-butanoic acid.jpg)
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=NN(C=N1)CCCC(=O)O
(2)InChI: InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
(3)InChIKey: CHXJINAQOAKBSQ-UHFFFAOYSA-N
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