4,4'-Methylenebis[2,6-dibromophenol]
Basic information
- CAS
21825-03-6- Standard SMILES
Oc1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2)cc1Br- InChIKey
WPZJSWWEEJJSIZ-UHFFFAOYSA-N- Molecular formula
- C13H8Br4O2
- Average molar mass
- 515.8 g/mol
- Monoisotopic mass
- 511.72578
Names & identifiers
- Preferred name
- 4,4'-Methylenebis[2,6-dibromophenol]
- IUPAC
- 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)methyl]phenol
- English name
- 4,4'-methylenebis[2,6-dibromophenol]
- Molecular formula
- C13H8Br4O2
- Molecular weight
- 515.81742
Names & synonyms
4,4'-Methylenebis(2,6-dibromophenol)21825-03-6AI3-31289DTXSID20176236EINECS 244-595-7Phenol, 4,4'-methylenebis(2,6-dibromo-4,4'-METHYLENEBIS[2,6-DIBROMOPHENOL]Phenol, 4,4'-methylenebis[2,6-dibromo-RefChem:96293DTXCID9098727244-595-79UT4SPF4LL
Show more names
SCHEMBL35308CHEMBL253698WPZJSWWEEJJSIZ-UHFFFAOYSA-Ndi-(4-hydroxy-3,5-dibromophenyl)methaneNS00005282
Database identifiers
- CAS
21825-03-6- PubChem CID
- 89069
- DTXSID
DTXSID20176236- ChEMBL
CHEMBL253698- UNII
- 9UT4SPF4LL
- EC Number
- 244-595-7
- Nikkaji
- J225.445J
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 252
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 224 · 224-226 °C
- Boiling point
- 460.9 · 460.9±40.0 °C(Predicted)
- Density
- 2.238 · 2.238±0.06 g/cm3(Predicted)
- pka
- 8.11 · 8.11±0.10(Predicted)
- Henry's Law Constant
- 7.5 · 7.5×107 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- FDA UNII
- 9 UT4SPF4LL · 9UT4SPF4LL
Chemistry & industry
Upstream & downstream products
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