Molecular properties
- Formula
- C21H14Br4O5S
- Molar mass
- 698.00 g·mol−1
- Exact mass
- 697.7255 Da
- 13
- 2
- 5
- 92.20 Ų
- 6.5 (PubChem computed XLogP3-AA descriptor)
- CAS
- 76-60-8
- PubChem CID
- 6451
Molecule record
Bromocresol green
C21H14Br4O5S
698.00 g/mol
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
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 6.5 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 200-972-8
- 3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein
- 3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^(6)-benzoxathiole-1,1-dione
- 76-60-8
- 8YGN0Y942M
- BROMCRESOL GREEN
- Bromocresolgreen
- DTXCID7024459
Show all 18 synonyms
- DTXSID9044459
- Green, Bromcresol
- Green, Bromocresol
- NSC-7817
- Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-
- Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, S,S-dioxide
- RefChem:191
- Tetrabromo-m-cresolphthalein sulfone
- Tetrabromocresolsulfonphthalein
- m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxide
Structure identifiers
- Canonical SMILES
- CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
- Isomeric SMILES
- CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
- 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
- InChIKey
- FRPHFZCDPYBUAU-UHFFFAOYSA-N
- PubChem CID
- 6451
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
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 Bromocresol green; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Bromocresol green; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.