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Bromocresol Green

CAT: 0572-TRC-B683333-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B683333-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76-60-8
Synonyms
Tetrabromo-m-cresolphthalein sulfone; 3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein; BCG
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
Cc1c(Br)c(O)c(Br)cc1C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4C
Molecular Formula
C21 H14 Br4 O5 S
Molecular Weight
698.01
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
Additionnal Information
IUPAC name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ^{6}-benzoxathiol-3-yl]-3-methylphenol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Bromocresol Green

Bromocresolgreen is a member of benzofurans.

CAS Number76-60-8
PubChem CID6451
IUPAC Name2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Molecular FormulaC21H14Br4O5S
Molecular Weight698.0
XLogP6.5
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity742
SMILES
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey
FRPHFZCDPYBUAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromocresol Green
CAS: 76-60-8
CID: 6451
Formula: C21H14Br4O5S
MW: 698.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight698.0
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass697.72545
Monoisotopic Mass693.72955
Topological Polar Surface Area92.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity742
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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