3,4-Hihydro-1,4-benzoxazepin-5(2H)-one supplier

Name
3,4-Hihydro-1,4-benzoxazepin-5(2H)-one
EINECS
CAS No. 703-51-5
Article Data3
CAS DataBase
Density 1.186 g/cm³
Solubility
Melting Point 115-116 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Formula C₉H₉NO₂
Boiling Point 404.7 °C at 760 mmHg
Molecular Weight 163.176
Flash Point 198.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,3,4,5-Tetrahydro-1,4-benzoxazepin-5-one;3,4-Dihydro-2H-benzo[f][1,4]oxazepin-5-one;NSC 371485;3,4-dihydro-2H-1,4-benzoxazepin-5-one;
PSA 38.33000
LogP 1.13760

3,4-Hihydro-1,4-benzoxazepin-5(2H)-one Specification

The 3,4-Dihydro-1,4-benzoxazepin-5(2H)-one, with the CAS registry number 703-51-5, has the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazepin-5-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₉NO₂.

The characteristics of 3,4-Dihydro-1,4-benzoxazepin-5(2H)-one are as followings: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.5; (8)ACD/KOC (pH 7.4): 34.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 43.51 cm³; (15)Molar Volume: 137.5 cm³; (16)Polarizability: 17.24×10^-24cm³; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.186 g/cm³; (19)Flash Point: 198.6 °C; (20)Enthalpy of Vaporization: 65.62 kJ/mol; (21)Boiling Point: 404.7 °C at 760 mmHg; (22)Vapour Pressure: 9.27E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c2c(OCCN1)cccc2
(2)InChI: InChI=1/C9H9NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
(3)InChIKey: FGKQHXRVPDLTDF-UHFFFAOYAM

Product Name

3,4-Hihydro-1,4-benzoxazepin-5(2H)-one

3,4-Hihydro-1,4-benzoxazepin-5(2H)-one Specification

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