4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dichlorophenol] S,S-dioxide CAS#: 61053-97-2; ChemWhat Code: 925141

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dichlorophenol] S,S-dioxide
IUPAC Name2,6-dichloro-4-[4,5,6,7-tetrabromo-3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol  
Molecular Structure44-4567-tetrabromo-3H-21-benzoxathiol-3-ylidenebis26-dichlorophenol-SS-dioxide-CAS-61053-97-2
CAS Registry Number 61053-97-2
SynonymsEINECS 262-578-2
61053-97-2
4,4′-(4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dichlorophenol) S,S-dioxide
DTXSID30897400
4,4′-(4,5,6,7-TETRABROMO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2,6-DICHLOROPHENOL] S,S-DIOXIDE
DTXCID401326744
262-578-2
MJVQTNLSJHMBJI-UHFFFAOYSA-N
NS00054214
4,4′-(4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dichlorophenol]s,s-dioxide
Molecular FormulaC19H6Br4Cl4O5S
Molecular Weight807.7 
InChIInChI=1S/C19H6Br4Cl4O5S/c20-12-11-18(15(23)14(22)13(12)21)33(30,31)32-19(11,5-1-7(24)16(28)8(25)2-5)6-3-9(26)17(29)10(27)4-6/h1-4,28-29H  
InChI KeyMJVQTNLSJHMBJI-UHFFFAOYSA-N
SMILESC1=C(C=C(C(=C1Cl)O)Cl)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Cl)O)Cl 

Physical Data

AppearanceWhite powder

Spectra

No data available

Route of Synthesis (ROS)

No data available

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder room temperature away from light
StorageUnder room temperature away from light
Shelf Life1 year
Druglikeness
Lipinski rules component
Molecular Weight807.748
logP8.682
HBA3
HBD2
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)34.14
Rotatable Bond (RotB)2
Matching Veber Rules2

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