1,4-Benzoxazepine,2,3,4,5-tetrahydro- (17775-01-8)

The 2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine, with the CAS registry number 17775-01-8, has the systematic name of 2,3,4,5-tetrahydro-1,4-benzoxazepine. The molecular formula of the chemical is C₉H₁₁NO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 9; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 21.26 Å²; (12)Index of Refraction: 1.527; (13)Molar Refractivity: 43.38 cm³; (14)Molar Volume: 141.077 cm³; (15)Polarizability: 17.197×10^-24cm³; (16)Surface Tension: 38.283 dyne/cm; (17)Density: 1.058 g/cm³; (18)Flash Point: 95.39 °C; (19)Enthalpy of Vaporization: 49.189 kJ/mol; (20)Boiling Point: 254.458 °C at 760 mmHg; (21)Vapour Pressure: 0.017 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2OCCNCc2cc1
(2)InChI: InChI=1/C9H11NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
(3)InChIKey: HDVHFHONOKCUHQ-UHFFFAOYAV