Basic Information | Post buying leads | Suppliers |
Name |
Phenol,2-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)- |
EINECS | N/A |
CAS No. | 108877-44-7 | Density | 1.319 g/cm3 |
PSA | 50.94000 | LogP | 2.37710 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H15N3O | Boiling Point | 453.526 °C at 760 mmHg |
Molecular Weight | 229.282 | Flash Point | 228.084 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Phenol,o-(6,7,8,9-tetrahydro-5H-s-triazolo[4,3-a]azepin-3-yl)- (6CI); |
The Phenol,2-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)- is an organic compound with the formula C13H15N3O. The systematic name of this chemical is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol and the CAS registry number is 108877-44-7.
The other characteristics of Phenol,2-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)- can be summarized as: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 134; (6)ACD/BCF (pH 7.4): 114; (7)ACD/KOC (pH 5.5): 1158; (8)ACD/KOC (pH 7.4): 987; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.94 Å2; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 65.725 cm3; (15)Molar Volume: 173.859 cm3; (16)Polarizability: 26.055×10-24 cm3; (17)Surface Tension: 53.955 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 228.084 °C; (20)Enthalpy of Vaporization: 74.033 kJ/mol; (21)Boiling Point: 453.526 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Oc3ccccc3c1nnc2CCCCCn12
2. InChI:InChI=1/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2
3. InChIKey:XOMBXKRLKULZBZ-UHFFFAOYAA
4. Std. InChI:InChI=1S/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2
5. Std. InChIKey:XOMBXKRLKULZBZ-UHFFFAOYSA-N