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1 substances in Reaxys
2017-08-23 13h:36m:29s (EST)
O
O
1. Query N O
O
Search as: As drawn
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Reaxys ID 167488 View in Reaxys
1/1 CAS Registry Number: 50603-42-4 Chemical Name: 5-nitro-1,3-benzodioxane; 5-nitro-4H-benzo[1,3]dioxine; 5-Nitro-4H-benzo[1,3]dioxin; 5-nitro4H-1,3-benzodioxine; 5-Nitro-1,3-benzodioxane; 5-Nitro-1,3-benzodioxin Linear Structure Formula: C8H7NO4 Molecular Formula: C8H7NO4 Molecular Weight: 181.148 Type of Substance: heterocyclic InChI Key: QGHZKXADVJXVFB-UHFFFAOYSA-N Note:
O O
O
N
O
Substance Label (2) Label References 5
Ma, Dawei; Zhang, Tao; Wang, Guoqiang; Kozikowski, Alan P.; Lewin, Nancy E.; Blumberg, Peter M.; Bioorganic and Medicinal Chemistry Letters; vol. 11; nb. 2; (2001); p. 99 - 101, View in Reaxys
(4)
Bowie,J.H.; Ho,A.C.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1975); p. 724 - 728, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.464
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
64.28
Lipinski Number
4
Veber Number
2
Melting Point (2) 1 of 2
Melting Point [°C]
77
Solvent (Melting Point)
aq. ethanol
Buehler; Deebel; Evans; Journal of Organic Chemistry; vol. 6; (1941); p. 216,218, View in Reaxys 2 of 2
Melting Point [°C]
77
Solvent (Melting Point)
ethanol
Mehta; Ayyar; Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine; vol. 8/3; (1939); p. 176,179, View in Reaxys Mass Spectrometry (1) References Bowie,J.H.; Ho,A.C.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1975); p. 724 - 728, View in Reaxys; Bowie et al.; International Journal of Mass Spectrometry and Ion Physics; vol. 22; (1976); p. 7,10, View in Reaxys
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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