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108877-44-7
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Basic Information
CAS No.: 108877-44-7
Name: 2-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL)-PHENOL
Molecular Structure:
Molecular Structure of 108877-44-7 (2-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL)-PHENOL)
Formula: C13H15N3O
Molecular Weight: 229.282
Synonyms: Phenol,o-(6,7,8,9-tetrahydro-5H-s-triazolo[4,3-a]azepin-3-yl)- (6CI);
Density: 1.319 g/cm3
Boiling Point: 453.526 °C at 760 mmHg
Flash Point: 228.084 °C
PSA: 50.94000
LogP: 2.37710
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Specification

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