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179056-04-3

Basic Information
CAS No.: 179056-04-3
Name: 4-(2H-1,2,3-TRIAZOL-2-YL)BENZALDEHYDE
Article Data: 3
Molecular Structure:
Molecular Structure of 179056-04-3 (4-(2H-1,2,3-TRIAZOL-2-YL)BENZALDEHYDE)
Formula: C9H7N3O
Molecular Weight: 173.174
Synonyms: 4-(2H-1,2,3-Triazol-2-yl)benzaldehyde;benzaldehyde, 4-(2H-1,2,3-triazol-2-yl)-;4-[1,2,3]Triazol-2-ylbenzaldehyde;
EINECS: 604-604-1
Density: 1.256 g/cm3
Melting Point: 100-102 °C
Boiling Point: 356.824 °C at 760 mmHg
Flash Point: 169.601 °C
PSA: 47.78000
LogP: 1.07980
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Specification

The 4-[1,2,3]Triazol-2-ylbenzaldehyde, with the CAS registry number 179056-04-3, has the systematic name of 4-(2H-1,2,3-triazol-2-yl)benzaldehyde. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H7N3O.

The characteristics of 4-[1,2,3]Triazol-2-ylbenzaldehyde are as followings: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 69; (8)ACD/KOC (pH 7.4): 69; (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: 169.601 °C; (20)Enthalpy of Vaporization: 60.213 kJ/mol; (21)Boiling Point: 356.824 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ccc1C=O)n2nccn2
(2)InChI: InChI=1/C9H7N3O/c13-7-8-1-3-9(4-2-8)12-10-5-6-11-12/h1-7H
(3)InChIKey: CTYWOTWHICQOMA-UHFFFAOYAC