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4-(1H-1,2,4-Triazol-1-yl)benzaldehyde

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Name

4-(1H-1,2,4-Triazol-1-yl)benzaldehyde

EINECS N/A
CAS No. 27996-86-7 Density 1.256 g/cm3
PSA 47.78000 LogP 1.07980
Solubility N/A Melting Point 147 °C
Formula C9H7N3O Boiling Point 369.169 °C at 760 mmHg
Molecular Weight 173.174 Flash Point 177.068 °C
Transport Information N/A Appearance N/A
Safety 22-26-36/37/39 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 27996-86-7 (4-(1H-1,2,4-TRIAZOL-1-YL)BENZALDEHYDE) Hazard Symbols HarmfulXn
Synonyms

Benzaldehyde,p-1H-1,2,4-triazol-1-yl- (8CI);4-(1,2,4-Triazol-1-yl)benzaldehyde;4-(1H-1,2,4-Triazol-1-yl)benzaldehyde;4-[1,2,4]Triazol-1-yl-benzaldehyde;

Article Data 36

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

The Benzaldehyde,4-(1H-1,2,4-triazol-1-yl)-, with the CAS registry number 27996-86-7, is also known as 4-(1H-1,2,4-Triazol-1-yl)benzaldehyde. It belongs to the product categories of Carbonyl Compounds; Heterocycles. This chemical's molecular formula is C9H7N3O and formula weight is 173.17. What's more, its IUPAC name is 4-(1,2,4-triazol-1-yl)benzaldehyde.

Physical properties of Benzaldehyde,4-(1H-1,2,4-triazol-1-yl)- are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/BCF (pH 5.5): 2.18; (5)ACD/KOC (pH 5.5): 60.75; (6)ACD/KOC (pH 7.4): 60.77; (7)#H bond acceptors: 4; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 47.78 Å2; (11)Index of Refraction: 1.642; (12)Molar Refractivity: 49.83 cm3; (13)Molar Volume: 137.8 cm3; (14)Surface Tension: 52.7 dyne/cm; (15)Density: 1.25 g/cm3; (16)Flash Point: 177.1 °C; (17)Enthalpy of Vaporization: 61.59 kJ/mol; (18)Boiling Point: 369.2 °C at 760 mmHg; (19)Vapour Pressure: 1.21E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It is irritating to eyes, respiratory system and skin.You should not breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C=O)N2C=NC=N
(2)InChI: InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
(3)InChIKey: TVEJNWMWDIXPAX-UHFFFAOYSA-N

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