Bromophenol blue
Athanor · official
C19H10Br4O5S · 670 g/mol
IUPAC name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Also called BPB, loading dye, pH indicator
Names and identifiers
- IUPAC name
- 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
- Synonyms
- BPB, loading dye, pH indicator
+ 38 more
BROMPHENOL BLUE, Albutest, Tetrabromphenol Blue, 3,3',5,5'-Tetrabromophenolsulfonphthalein, 3',3'',5',5''-Tetrabromophenolsulfonephthalein, DTXSID6041682, NSC-7818, 3',3'',5',5''-Tetrabromophenolsulfophthalein, CHEBI:59424, 0R2969YC90, DTXCID4021682, Blue, Bromphenol, Blue, Bromophenol, Blue, Tetrabromophenol, RefChem:5618, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo)-, S,S-dioxide, 204-086-2, MFCD00005875, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, Bromophenol blue indicator, Bromophenol blue indicator (3.0-4.6), Bromphenol Blue Sultone Form, bromophenol blue, sultone form, Bromophenol Blue, ACS reagent, Bromophenol blue (sodium salt), NSC7818, Bromophenol Blue (Technical Grade), Bromophenol Blue, ACS reagent, EP, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, CAS-115-39-9, CS-0013463, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxide, Albutest;NSC 7818; Tetrabromophenolsulfophthalein, 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol], Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide, CCRIS 5487, NSC 7818
- Molecular formula
- C19H10Br4O5S
- Empirical formula
- C19H10Br4O5S
- Molecular weight
- 670 g/mol
- Exact mass
- 669.69415
- CAS number
- 115-39-9
- PubChem CID
- 8272
- Canonical SMILES
- C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br
- Isomeric SMILES
- C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br
- 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
- InChIKey
- UDSAIICHUKSCKT-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Solubility in water
- In water, 3 mg/mL[1]
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 29
- Rings
- 4
- Aromatic rings
- 3
- Fraction sp³ carbons (Fsp3)
- 0.05
- H-bond donors
- 2
- H-bond acceptors
- 5
- Rotatable bonds
- 2
- TPSA (Ų)
- 83.8 computed here · PubChem 92.2
- Formal charge
- 0
- XLogP3
- 5.8 PubChem
- Complexity
- 662 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C34.06%
- H1.50%
- Br47.71%
- O11.94%
- S4.79%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 6.16 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -8.2 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.29 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 669.97
- log P ≤ 5 (Crippen): 6.16
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 5
Breaks 2 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Storage
- Keep container tightly closed in a dry and well-ventilated place. Keep in dry place..[1]
Incompatibilities
- Materials to avoid: Strong oxidizing agents.[1]
Safety data sheets on the supplier’s page: Mcule, Alfa Chemistry, A2B Chem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- GC-MSNIST Mass Spectrometry Data Center · SpectraBase
- Other MSMassBank Europe (ESI-QTOF · NEGATIVE · ESI) · MassBank Europe (ESI-QTOF · NEGATIVE · ESI)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [2]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.