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2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine

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Name

2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine

EINECS N/A
CAS No. 17775-01-8 Density 1.058 g/cm3
PSA 21.26000 LogP 1.49740
Solubility N/A Melting Point N/A
Formula C9H11NO Boiling Point 254.458 °C at 760 mmHg
Molecular Weight 149.192 Flash Point 95.39 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 17775-01-8 (2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine) Hazard Symbols N/A
Synonyms

2,3,4,5-Tetrahydro-1,4-benzoxazepine;2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine;

Article Data 11

2,3,4,5-Tetrahydrobenzo[f][1,4]oxazepine Specification

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

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