4',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
Basic information
- CAS
6627-40-3- Standard SMILES
Cc1cc2c(c(Br)c1O)Oc1c(cc(C)c(O)c1Br)C21OC(=O)c2ccccc21- InChIKey
KCHVZEAMZOXQJI-UHFFFAOYSA-N- Molecular formula
- C22H14Br2O5
- Average molar mass
- 518.1 g/mol
- Monoisotopic mass
- 515.9208
Names & identifiers
- Preferred name
- 4',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
- IUPAC
- 4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
- English name
- 4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
- Molecular formula
- C22H14Br2O5
- Molecular weight
- 518.15
Names & synonyms
6627-40-3NSC60663NSC-606634',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-oneSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethyl-EINECS 229-593-6NSC 60663RTK8DRH849DTXSID40216466KCHVZEAMZOXQJI-UHFFFAOYSA-NNS000359954',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethyl-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one
Show more names
4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethyl-spiro[isobenzofuran-3,9'-xanthene]-1-one4',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
Database identifiers
- CAS
6627-40-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 640
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 631.3 · 631.3±55.0 °C(Predicted)
- Density
- 1.96 · 1.96±0.1 g/cm3(Predicted)
- pka
- 8.3 · 8.30±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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