-
Name
7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine
- EINECS
- CAS No. 78288-94-5
- Article Data7
- CAS DataBase
- Density 1.319 g/cm3
- Solubility
- Melting Point
- Formula C9H9NO4
- Boiling Point 311.7 °C at 760 mmHg
- Molecular Weight 195.175
- Flash Point 150.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine;3, 4-dihydro-7-nitro-2H-benzo[b][1,4]dioxepine;
- PSA 64.28000
- LogP 2.27930
2H-1,5-Benzodioxepin,3,4-dihydro-7-nitro- 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
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