Name: 7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine
SKU: 78288-94-5

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Basic Information

Molecular Structure:
CAS No.:	78288-94-5
Name:	7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine
Article Data:	7

Formula:	C₉H₉NO₄
Molecular Weight:	195.175
Synonyms:	7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine;3, 4-dihydro-7-nitro-2H-benzo[b][1,4]dioxepine;
Density:	1.319 g/cm³
Boiling Point:	311.7 °C at 760 mmHg
Flash Point:	150.3 °C
PSA:	64.28000
LogP:	2.27930

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Specification

The CAS register number of 2H-1,5-Benzodioxepin,3,4-dihydro-7-nitro- is 78288-94-5. It also can be called as 3, 4-dihydro-7-nitro-2H-benzo[b][1,4]dioxepine and the systematic name about this chemical is 7-nitro-3,4-dihydro-2H-1,5-benzodioxepine. The molecular formula about this chemical is C₉H₉NO₄ and the molecular weight is 195.17476.

Physical properties about 2H-1,5-Benzodioxepin,3,4-dihydro-7-nitro- are: (1)ACD/LogP: 2.48; (2)ACD/LogD (pH 5.5): 2.48; (3)ACD/LogD (pH 7.4): 2.48; (4)ACD/BCF (pH 5.5): 44.93; (5)ACD/BCF (pH 7.4): 44.93; (6)ACD/KOC (pH 5.5): 530.3; (7)ACD/KOC (pH 7.4): 530.3; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 64.28 Å²; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 48.18 cm³; (13)Molar Volume: 147.9 cm³; (14)Polarizability: 19.1x10^-24cm³; (15)Surface Tension: 52.5 dyne/cm; (16)Density: 1.319 g/cm³; (17)Flash Point: 150.3 °C; (18)Enthalpy of Vaporization: 53.06 kJ/mol; (19)Boiling Point: 311.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00102 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1OCCCOc1cc2
(2)InChI: InChI=1/C9H9NO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
(3)InChIKey: DYLOYOGDBJZJDV-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H9NO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
(5)Std. InChIKey: DYLOYOGDBJZJDV-UHFFFAOYSA-N