chempirical

Bromocresol green

C21H14Br4O5SCAS 76-60-8698.01 g/mol

Open in Covalent MOL file
BrOHBrOSOOBrHOBr
Aryl halidePhenolSulfonate ester

Properties

Molecular formula
C21H14Br4O5S
Molar mass
698.01 g/mol
Exact mass
693.7295 Da
Melting point
218.5 °C
logP
6.78Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 16 ECHA notifiers. Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
76-60-8
SMILES
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChIKey
FRPHFZCDPYBUAU-UHFFFAOYSA-N
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-
  • m-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide
  • o-Toluenesulfonic acid, α,α-bis(3,5-dibromo-4-hydroxy-o-tolyl)-α-hydroxy-, γ-sultone
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methylphenol]
  • BCG
  • Tetrabromo-m-cresolphthalein sulfone
  • 3′,3′′,5′,5′′-Tetrabromo-m-cresolsulfonephthalein
  • Bromcresol green
  • NSC 7817

Work with Bromocresol green

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

Bromothymol blue76-59-575 % similar Bromophenol blue115-39-966 % similar Bromopyrogallol red16574-43-965 % similar Bromocresol purple115-40-265 % similar Bromthymol blue sodium34722-90-262 % similar Bromochlorophenol blue2553-71-162 % similar Bromophenol red2800-80-857 % similar Bromophenol blue sodium salt33551-92-755 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia