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115-40-2 molecular structure
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3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

ChemBase ID: 126253
Molecular Formular: C21H16Br2O5S
Molecular Mass: 540.22174
Monoisotopic Mass: 537.90851861
SMILES and InChIs

SMILES:
Brc1c(O)c(cc(c1)C1(OS(=O)(=O)c2ccccc12)c1cc(c(O)c(Br)c1)C)C
Canonical SMILES:
Cc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O
InChI:
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChIKey:
ABIUHPWEYMSGSR-UHFFFAOYSA-N

Cite this record

CBID:126253 http://www.chembase.cn/molecule-126253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione
IUPAC Traditional name
bromocresol purple
Synonyms
5,5′-Dibromo-o-cresolsulfonphthalein
Bromcresol purple sultone form
Bromocresol Purple
5',5''-Dibromo-o-cresolsulfonephthalein
Bromocresol purple
3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
5,5′-二溴-邻甲酚磺酰酞
溴甲酚紫磺酸内酯
溴甲酚紫
CAS Number
115-40-2
EC Number
204-087-8
MDL Number
MFCD00011681
Beilstein Number
359618
Merck Index
141387
PubChem SID
24891871
162220592
24847168
24859585
24850358
PubChem CID
8273
Chemspider ID
7974
Wikipedia Title
Bromocresol_purple

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.151601  H Acceptors
H Donor LogD (pH = 5.5) 6.672078 
LogD (pH = 7.4) 6.599801  Log P 6.67304 
Molar Refractivity 119.4448 cm3 Polarizability 45.91479 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
< 0.1 % in water expand Show data source
Apperance
powder expand Show data source
Purple powder expand Show data source
Melting Point
240 °C (dec.)(lit.) expand Show data source
241 - 242 °C (decomposition) expand Show data source
ca 240°C dec. expand Show data source
Absorption Wavelength
λmax 419 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S26, S36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
0
1
0
expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
Grade
for microscopy (Hist., Vit.) expand Show data source
indicator expand Show data source
indicator (pH 5.2-6.8) expand Show data source
Reag. Ph. Eur. expand Show data source
SAJ special grade expand Show data source
Compostion
Dye content, 90% expand Show data source
Suitability
complies for change range expand Show data source
complies for indicator expand Show data source
complies for test of sensitivity expand Show data source
complies for UV visible curve expand Show data source
suitable for indicator expand Show data source
pH Range
5.2 - 6.8, yellow to purple expand Show data source
Visual Transition Interval
5.2 - 6.8, yellow to blue expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C21H16Br2O5S expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17490 external link
Application
Spectrophotometric determination of serum-albumin
Sigma Aldrich - 32642 external link
Application
Spectrophotometric determination of serum-albumin
General description
Visit our Titration Center to learn more.
Sigma Aldrich - B5880 external link
Application
Spectrophotometric determination of serum-albumin
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 114375 external link
Application
Spectrophotometric determination of serum-albumin
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 03-3790 external link
Application
Spectrophotometric determination of serum-albumin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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