Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester supplier

Name
Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate
EINECS
CAS No. 167626-27-9
Density 1.272 g/cm³
Solubility
Melting Point
Formula C₁₀H₉N₃O₂
Boiling Point 382.161 °C at 760 mmHg
Molecular Weight 203.2
Flash Point 184.925 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate;
PSA 57.01000
LogP 1.05390

Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester Specification

The Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester has the CAS registry number 167626-27-9. This chemical's molecular formula is C₁₀H₉N₃O₂ and molecular weight is 203.2. What's more, its systematic name is methyl 3-(1H-1,2,4-triazol-1-yl)benzoate.

Physical properties of Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester are: (1)ACD/LogP: 1.56; (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): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 122; (8)ACD/KOC (pH 7.4): 122; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.01 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 55.651 cm³; (15)Molar Volume: 159.688 cm³; (16)Polarizability: 22.062×10^-24cm³; (17)Surface Tension: 48.686 dyne/cm; (18)Density: 1.272 g/cm³; (19)Flash Point: 184.925 °C; (20)Enthalpy of Vaporization: 63.054 kJ/mol; (21)Boiling Point: 382.161 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cccc(c1)n2cncn2
(2)InChI: InChI=1S/C10H9N3O2/c1-15-10(14)8-3-2-4-9(5-8)13-7-11-6-12-13/h2-7H,1H3
(3)InChIKey: NKGYSGGAEUCELQ-UHFFFAOYSA-N

Product Name

Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate

Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester Specification

Related Products

Hot Products