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Basic Information
CAS No.: 51719-84-7
Name: 5-Phenyl-1H-1,2,3-triazole-4-carbaldehyde
Article Data: 6
Molecular Structure:
Molecular Structure of 51719-84-7 (5-Phenyl-1H-1,2,3-triazole-4-carbaldehyde)
Formula: C9H7N3O
Molecular Weight: 173.174
Synonyms: 1H-1,2,3-Triazole-4-carboxaldehyde, 5-phenyl-;
Density: 1.32 g/cm3
Boiling Point: 430.4 °C at 760 mmHg
Flash Point: 215.1 °C
PSA: 58.64000
LogP: 1.28420
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Specification

The CAS registry number of 5-Phenyl-2H-triazole-4-carbaldehyde is 51719-84-7. This chemical is also known as 1H-1,2,3-Triazole-4-carboxaldehyde, 5-phenyl-. Its molecular formula is C9H7N3O and molecular weight is 173.1714. Its systematic name and IUPAC name are the same which is called 5-phenyl-2H-1,2,3-triazole-4-carbaldehyde.

Physical properties about this chemical are: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 3.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 81.31; (8)ACD/KOC (pH 7.4): 14.03; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.656; (13)Molar Refractivity: 48.21 cm3; (14)Molar Volume: 131.1 cm3; (15)Surface Tension: 65.8 dyne/cm; (16)Density: 1.32 g/cm3; (17)Flash Point: 215.1 °C; (18)Enthalpy of Vaporization: 68.59 kJ/mol; (19)Boiling Point: 430.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2nnnc2c1ccccc1
(2)InChI: InChI=1/C9H7N3O/c13-6-8-9(11-12-10-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
(3)InChIKey: LLGIAYKTCWJZHF-UHFFFAOYAA