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34722-90-2 molecular structure
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sodium 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

ChemBase ID: 103082
Molecular Formular: C27H27Br2NaO5S
Molecular Mass: 646.36305
Monoisotopic Mass: 643.98436325
SMILES and InChIs

SMILES:
[Na+].CC(C)c1cc(c(C)c(Br)c1O)/C(=C/1\C=C(C(C)C)C(=O)C(=C1C)Br)/c1c(cccc1)S(=O)(=O)[O-]
Canonical SMILES:
BrC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)Br)O)/C=C(C1=O)C(C)C.[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
InChIKey:
NMKFVGALBGZKGW-UHFFFAOYSA-M

Cite this record

CBID:103082 http://www.chembase.cn/molecule-103082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate
sodium 2-{[3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate
IUPAC Traditional name
sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)[(1Z)-3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
potassium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
Synonyms
Bromothymol Blue, water soluble
Bromthymol Blue sodium salt
Bromothymol Blue sodium salt solution
3′,3′′-dibromothymolsulfonephthalein sodium salt
Bromothymol Blue sodium salt
BROMOTHYMOL BLUE, ACS
3',3''-dibromothymolsulfonephthalein sodium salt
BROMOTHYMOL BLUE SODIUM SALT
溴百里酚蓝钠盐
溴百里酚蓝 钠盐 溶液
3′,3′′-二溴麝香草酚磺酰酞 钠盐
溴百里酚蓝 钠盐
CAS Number
34722-90-2
EC Number
252-169-7
231-791-2
MDL Number
MFCD00077263
Beilstein Number
6887926
PubChem SID
24851127
24859144
162090652
24892083
24847172
PubChem CID
6286755

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9593804  H Acceptors
H Donor LogD (pH = 5.5) 5.4109087 
LogD (pH = 7.4) 5.343449  Log P 7.7882366 
Molar Refractivity 157.8158 cm3 Polarizability 56.67292 Å3
Polar Surface Area 94.5 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
: clarity passes test expand Show data source
H2O: soluble expand Show data source
Apperance
Liquid expand Show data source
powder expand Show data source
Melting Point
200-202°C expand Show data source
Density
0.99 g/mL at 25 °C(lit.) expand Show data source
Absorption Wavelength
λmax 392 nm expand Show data source
λmax 615 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Room Temperature (15-30°C), Desiccate expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
0.04% w/v aq. soln. expand Show data source
Concentration
0.04 wt. % in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
for microscopy (Bot., Hist., Vit.) expand Show data source
indicator expand Show data source
indicator (pH 6.0-7.6) expand Show data source
REAGENT expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
passes test for change range expand Show data source
passes test for clarity of solution expand Show data source
passes test for suitability as indicator expand Show data source
Ignition Residue
≤23% (as SO4) expand Show data source
Loss on Drying
≤5% loss on drying, 110°C expand Show data source
pH Range
6.0 - 7.6, yellow to blue expand Show data source
Visual Transition Interval
6.0 - 7.6 expand Show data source
6.0 - 7.6, yellow to blue expand Show data source
Empirical Formula (Hill Notation)
C27H27Br2NaO5S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152504 external link
Sodium Salt
ACS Reagent Grade
MP Biomedicals - 02150524 external link
Sodium Salt
Water Soluble Form
Sigma Aldrich - 18470 external link
Application
A modified bromothymol blue preparation has been described for staining and detection of phospholipids.1
Sigma Aldrich - 318752 external link
Packaging
100 mL in glass bottle
Sigma Aldrich - 114421 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - B8630 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

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  • • Acid-base indicator: pH 6.0 - 7.6.
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PATENTS

PATENTS

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INTERNET

INTERNET

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