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Bromoxylenol Blue

CAT: 0862-GT8506-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0862-GT8506-1gSize:1 g
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CAS Number
40070-59-5
EC Number
254-780-4
MDL Number
MFCD00005873
HS Code
29349990900
Molecular Formula
C23H20Br2O5S
Molecular Weight
568.27
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Bromoxylenol blue

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CAS Number40070-59-5
PubChem CID417069
IUPAC Name2-bromo-4-[3-(3-bromo-4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3,6-dimethylphenol
Molecular FormulaC23H20Br2O5S
Molecular Weight568.3
XLogP6.1
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity736
SMILES
CC1=CC(=C(C(=C1O)Br)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C)O)Br)C
InChI
InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
InChIKey
MRDOFVRMTNWMDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromoxylenol blue
CAS: 40070-59-5
CID: 417069
Formula: C23H20Br2O5S
MW: 568.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.3
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass567.93777
Monoisotopic Mass565.93982
Topological Polar Surface Area92.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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