2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde supplier

Name
2-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE
EINECS
CAS No. 138479-53-5
Article Data1
CAS DataBase
Density 1.256 g/cm³
Solubility
Melting Point 110-113 °C
Formula C₉H₇N₃O
Boiling Point 376.704 °C at 760 mmHg
Molecular Weight 173.174
Flash Point 181.624 °C
Transport Information
Appearance Light yellow powder
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde;2-[1,2,4]Triazol-1-yl-benzaldehyde;
PSA 47.78000
LogP 1.07980

2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde Specification

The IUPAC name of 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde is 2-(1,2,4-triazol-1-yl)benzaldehyde. With the CAS registry number 1207613-69-1, it is also named as Benzaldehyde,2-(1H-1,2,4-triazol-1-yl)-. In addition, its molecular formula is C₉H₇N₃O and its molecular weight is 173.17.

The other characteristics of 2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde can be summarized as: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.478; (4)ACD/LogD (pH 7.4): 0.478; (5)ACD/BCF (pH 5.5): 1.358; (6)ACD/BCF (pH 7.4): 1.358; (7)ACD/KOC (pH 5.5): 43.323; (8)ACD/KOC (pH 7.4): 43.335; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.78 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 49.838 cm³; (15)Molar Volume: 137.891 cm³; (16)Polarizability: 19.757×10^-24cm³; (17)Surface Tension: 52.715 dyne/cm; (18)Density: 1.256 g/cm³; (19)Flash Point: 181.624 °C; (20)Melting Point: 110-113 °C; (21)Enthalpy of Vaporization: 62.438 kJ/mol; (22)Boiling Point: 376.704 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

Uses of this product: it can be used to produce 2-[1,2,4]Triazol-1-yl-benzoic acid.

This reaction needs 5 M aq. KOH and Ethanol by heating for 1 hour. The yield is 61 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(c(c1)C=O)n2cncn2
(2)InChI: InChI=1/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
(3)InChIKey: IUOWYKORVDKYFG-UHFFFAOYAD

Product Name

2-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE

2-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde Specification

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