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Molecule record

Bromothymol blue

C27H28Br2O5S

624.40 g/mol

2D structure for Bromothymol blue

Molecular properties

Formula
C27H28Br2O5S
Molar mass
624.40 g·mol−1
Exact mass
624.0004 Da
13
2
5
92.20 Ų
7.6 (PubChem computed XLogP3-AA descriptor)
CAS
76-59-5
PubChem CID
6450

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alcohol
Alkene
Aromatic ring
Phenol

Physical properties

PropertyValueConditionsSource
Logp7.6PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 200-971-2
  • 3,3'-Dibromothymolsulfonphthalein
  • 3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
  • 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met-hylethyl)phenol) S,S-dioxide
  • 76-59-5
  • BROMTHYMOL BLUE
  • Blue, Bromothymol
  • Blue, Bromthymol
Show all 21 synonyms
  • Bromthymolblau
  • CHEBI:86155
  • DTXCID9047831
  • DTXSID3058799
  • Dibromothymolsulfonphthalein
  • Dibromothymolsulfophthalein
  • MFCD00005872
  • NSC-7819
  • NSC7819
  • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl))-, S,S-dioxide
  • RefChem:121663
  • Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide
  • VGU4LM0H96

Structure identifiers

Canonical SMILES
CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C
Isomeric SMILES
CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C
InChI
InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
InChIKey
NUHCTOLBWMJMLX-UHFFFAOYSA-N
PubChem CID
6450

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Bromothymol blue; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Bromothymol blue; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record