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Bromothymol Blue sodium salt

CAT: 0063-90027176Size: 25 gDry Ice: NoHazardous: No
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CAS Number
34722-90-2

Chemical Information

Bromthymol Blue sodium
CAS Number34722-90-2
PubChem CID22489401
IUPAC Namesodium 2-[(Z)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
Molecular FormulaC27H27Br2NaO5S
Molecular Weight646.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity1040
SMILES
CC1=C(C=C(C(=C1Br)O)C(C)C)/C(=C/2\C=C(C(=O)C(=C2C)Br)C(C)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21+;
InChIKey
NMKFVGALBGZKGW-FKWCIMQXSA-M
Chemical Structure
2D Structure
2D structure of Bromthymol Blue sodium
CAS: 34722-90-2
CID: 22489401
Formula: C27H27Br2NaO5S
MW: 646.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass645.98232
Monoisotopic Mass643.98436
Topological Polar Surface Area103 Ų
Heavy Atom Count36
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
21770009-2Bromothymol Blue Sodium Salt
BD0048Bromothymol blue, sodium salt
LC-10909.1Bromothymol Blue sodium salt p.A.
1021480 10Bromothymol Blue Sodium Salt ACS
GTR19345939-01Bromothymol Blue sodium
HY-D0012A-01Bromothymol Blue (sodium)
443521-01Bromothymol Blue Sodium Salt discontinue. See B2875
B2875-01Bromothymol Blue, Sodium Salt, ACS (Dibromothymolsulfonephthalein, BTB)
51900010Bromothymol Blue Sodium SaL
236749-01Bromothymol blue sodium salt, ACS discontinued. See B2875

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