chempirical

Bromophenol red

C19H12Br2O5SCAS 2800-80-8512.17 g/mol

Open in Covalent MOL file
OSOOOHBrHOBr
Aryl halidePhenolSulfonate ester

Properties

Molecular formula
C19H12Br2O5S
Molar mass
512.17 g/mol
Exact mass
509.8772 Da
Melting point
230 °C
logP
4.63Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
2800-80-8
SMILES
O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21
InChIKey
OYCLSQDXZMROJK-UHFFFAOYSA-N
InChI
InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H

Weigh it out

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Names and synonyms

6 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
  • o-Toluenesulfonic acid, α,α-bis(3-bromo-4-hydroxyphenyl)-α-hydroxy-, γ-sultone
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromophenol]
  • Bromphenol red

Work with Bromophenol red

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

Bromophenol blue115-39-976 % similar Pyrocatechol violet115-41-376 % similar Chlorophenol red4430-20-073 % similar Cresol red1733-12-669 % similar Bromocresol purple115-40-267 % similar Bromochlorophenol blue2553-71-167 % similar Bromophenol blue sodium salt33551-92-763 % similar Phenol red143-74-860 % similar

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

Elsewhere

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