Benzaldehyde,3-(1H-1,2,4-triazol-1-yl)- supplier

Name
3-(1H-1,2,4-TRIAZOL-1-YL)BENZALDEHYDE
EINECS
CAS No. 868755-54-8
Density 1.25 g/cm³
Solubility
Melting Point 115 °C
Formula C₉H₇N₃O
Boiling Point 375.4 °C at 760 mmHg
Molecular Weight 173.17
Flash Point 180.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(1H-1,2,4-Triazol-1-yl)benzaldehyde;
PSA 47.78000
LogP 1.07980

Benzaldehyde,3-(1H-1,2,4-triazol-1-yl)- Specification

The Benzaldehyde, 3-(1H-1, 2, 4-triazol-1-yl)-, with the CAS registry number of 868755-54-8, it belongs to the product categories of Carbonyl Compounds; Heterocycles. This chemical's molecular formula is C₉H₇N₃O and molecular weight is 173.17. What's more, its systematic name is called 3-(1H-1,2,4-Triazol-1-yl)benzaldehyde. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]; TSCA Flag XU [Exempt from reporting under the Inventory Update Rule].

Physical properties about Benzaldehyde, 3-(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/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.18; (6)ACD/BCF (pH 7.4): 2.18; (7)ACD/KOC (pH 5.5): 60.75; (8)ACD/KOC (pH 7.4): 60.77; (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: 1.642; (14)Molar Refractivity: 49.83 cm³; (15)Molar Volume: 137.8 cm³; (16)Polarizability: 19.75×10^-24 cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 180.9 °C; (20)Enthalpy of Vaporization: 62.3 kJ/mol; (21)Boiling Point: 375.4 °C at 760 mmHg; (22)Melting Point: 115 °C; (23)Vapour Pressure: 7.77E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cccc(c1)n2cncn2
(2) InChI: InChI=1/C9H7N3O/c13-5-8-2-1-3-9(4-8)12-7-10-6-11-12/h1-7H
(3) InChIKey: YGKBHMJLDGOYPI-UHFFFAOYAH

Product Name

3-(1H-1,2,4-TRIAZOL-1-YL)BENZALDEHYDE

Benzaldehyde,3-(1H-1,2,4-triazol-1-yl)- Specification

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