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Date
1 substances in Reaxys
2017-09-22 13h:29m:47s (EST)
Cl
1. Query
Br
F
Search as: As drawn
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Reaxys ID 14567642 View in Reaxys
1/1 CAS Registry Number: 203302-92-5 Chemical Name: 3-bromo-2-chloro-6-fluorotoluene; 3-bromo-2chloro-6-fluoro-toluene; 2-chloro-3-bromo-6-fluorotoluene; 3Bromo-2-chloro-6-fluorotoluene Linear Structure Formula: C7H5BrClF Molecular Formula: C7H5BrClF Molecular Weight: 223.472 InChI Key: VHQALVHKNXDJRY-UHFFFAOYSA-N Note:
Cl Br
F
Substance Label (1) Label References 165RL91
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.829
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
0
TPSA
0
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (2) 1 of 2
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Schlienger, Nathalie; Lund, Birgitte W.; Pawlas, Jan; Badalassi, Fabrizio; Bertozzi, Fabio; Lewinsky, Rasmus; Fejzic, Alma; Thygesen, Mikkel B.; Tabatabaei, Ali; Bradley, Stefania Risso; Gardell, Luis R.; Piu, Fabrice; Olsson, Roger; Journal of Medicinal Chemistry; vol. 52; nb. 22; (2009); p. 7186 - 7191, View in Reaxys 2 of 2
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Original Text (NMR Spectroscopy)
1H-NMR (CDCl , 300 MHz) δ 7.53 (dd, 1H, J=5.5, 8.6, Ar-H), 7.07 (t, 1H, J=8.6, Ar-H), 3 2.35 (d, 3H, J=2.3, CH3).
Comment (NMR Spectroscopy)
Signals given
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry)
Comment (Mass Spectrometry)
GCMS (Gas chro- supporting informatography mass mation spectrometry); Spectrum
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.
References Schlienger, Nathalie; Lund, Birgitte W.; Pawlas, Jan; Badalassi, Fabrizio; Bertozzi, Fabio; Lewinsky, Rasmus; Fejzic, Alma; Thygesen, Mikkel B.; Tabatabaei, Ali; Bradley, Stefania Risso; Gar-
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dell, Luis R.; Piu, Fabrice; Olsson, Roger; Journal of Medicinal Chemistry; vol. 52; nb. 22; (2009); p. 7186 - 7191, View in Reaxys GCMS (Gas chromatography mass spectrometry)
Molecular peak
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.
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys
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