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Name |
4-[1,2,3]Triazol-2-ylbenzaldehyde |
EINECS | 604-604-1 |
CAS No. | 179056-04-3 | Density | 1.256 g/cm3 |
PSA | 47.78000 | LogP | 1.07980 |
Solubility | N/A | Melting Point |
100-102 °C |
Formula | C9H7N3O | Boiling Point | 356.824 °C at 760 mmHg |
Molecular Weight | 173.174 | Flash Point | 169.601 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 3 |
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