chempirical

Bromophenol blue

C19H10Br4O5SCAS 115-39-9669.96 g/mol

Open in Covalent MOL file
OSOOBrOHBrBrHOBr
Aryl halidePhenolSulfonate ester

Properties

Molecular formula
C19H10Br4O5S
Molar mass
669.96 g/mol
Exact mass
665.6982 Da
Melting point
279 °C (decomposes)
logP
6.16Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
115-39-9
SMILES
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIKey
UDSAIICHUKSCKT-UHFFFAOYSA-N
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

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Names and synonyms

10 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol]
  • Albutest
  • Bromphenol blue
  • 3′,3′′,5′,5′′-Tetrabromophenolsulfophthalein
  • Tetrabromophenolsulfophthalein
  • NSC 7818
  • BPB 670

Work with Bromophenol blue

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bromocresol purple115-40-281 % similar Bromochlorophenol blue2553-71-181 % similar Bromophenol blue sodium salt33551-92-780 % similar Bromophenol red2800-80-876 % similar Bromopyrogallol red16574-43-970 % similar Iodophenol blue4430-24-467 % similar Bromocresol purple sodium62625-30-366 % similar Bromocresol green76-60-866 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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