Basic information
- CAS
639-44-1- Standard SMILES
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21- InChIKey
NPARLLRHBQQQDY-UHFFFAOYSA-N- Molecular formula
- C20H10Cl4O4
- Average molar mass
- 456.1 g/mol
- Monoisotopic mass
- 453.93332
Names & identifiers
- Preferred name
- Phenoltetrachlorophthalein
- IUPAC
- 4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
- English name
- Phenoltetrachlorophthalein
- Molecular formula
- C20H10Cl4O4
- Molecular weight
- 456.1
Names & synonyms
Phenoltetrachlorophthalein639-44-14,5,6,7-Tetrachlorophenolphthalein4,5,6,7-Tetrachloro-3,3-bis(4-hydroxyphenyl)phthalideNK99B6246IDTXSID90897365NCI-439463,4,5,6-Tetrachloro-alpha-(p-hydroxyphenyl)-alpha-(4-oxo-2,5-cyclohexadienylidene)-o-toluic acidRefChem:172882DTXCID60200009211-354-2EINECS 211-354-2
Show more names
4,5,6,7-Tetrachloro-3,3-bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one3,3-Bis(4-hydroxyphenyl)-4,5,6,7-tetrachloroisobenzofuran-1(3H)-one1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-
UNII-NK99B6246ISCHEMBL1650842NPARLLRHBQQQDY-UHFFFAOYSA-N4,5,6,7-Tetrachloro-3,3-bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-4,5,6,7-tetrachloro-PHENOLTETRACHLOROPHTHALEIN [MI]NS00041695PHENOLPHTHALEIN, 4,5,6,7-TETRACHLORO-
Database identifiers
- CAS
639-44-1- PubChem CID
- 69495
- DTXSID
DTXSID90897365
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 567
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 690.7 · 690.7±55.0 °C(Predicted)
- Density
- 1.643 · 1.643±0.06 g/cm3(Predicted)
- Melting point
- 300 °C · >300 °C
- pka
- 8.86 · 8.86±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 99 B6246I · NK99B6246I
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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