Benzenamine,3-(1H-1,2,4-triazol-1-ylmethyl)- supplier

Name
3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)ANILINE
EINECS
CAS No. 127988-22-1
Article Data2
CAS DataBase
Density 1.26g/cm³
Solubility
Melting Point 88 °C
Formula C₉H₁₀N₄
Boiling Point 407.6 °C at 760 mmHg
Molecular Weight 174.205
Flash Point 200.3 °C
Transport Information
Appearance
Safety
Risk Codes Harmful:;
Molecular Structure
Hazard Symbols
Synonyms 3-(1,2,4-Triazol-1-ylmethyl)aniline;
PSA 56.73000
LogP 1.48980

Benzenamine,3-(1H-1,2,4-triazol-1-ylmethyl)- Specification

The Benzenamine,3-(1H-1,2,4-triazol-1-ylmethyl)-, with CAS registry number 127988-22-1, belongs to the following product categories: (1)Anilines, Aromatic Amines and Nitro Compounds; (2)Amines; (3)Phenyls & Phenyl-Het. It has the systematic name of 3-(1H-1,2,4-triazol-1-ylmethyl)aniline. And the chemical formula of this chemical is C₉H₁₀N₄.

Physical properties of Benzenamine,3-(1H-1,2,4-triazol-1-ylmethyl)-: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.2; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.1; (8)ACD/KOC (pH 7.4): 19.28; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.95 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 50.9 cm³; (15)Molar Volume: 137.3 cm³; (16)Polarizability: 20.17×10^-24cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 200.3 °C; (20)Enthalpy of Vaporization: 65.95 kJ/mol; (21)Boiling Point: 407.6 °C at 760 mmHg; (22)Vapour Pressure: 7.44E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cnn(c1)Cc2cc(N)ccc2
(2)InChI: InChI=1/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
(3)InChIKey: LFINNEVQJQXPHN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
(5)Std. InChIKey: LFINNEVQJQXPHN-UHFFFAOYSA-N

Product Name

3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)ANILINE

Benzenamine,3-(1H-1,2,4-triazol-1-ylmethyl)- Specification

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