1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
Basic information
- CAS
36768-48-6- Standard SMILES
O=C(C=Cc1ccc(Cl)cc1)c1cc(Cl)ccc1O- InChIKey
TTWITESQDJUURJ-UHFFFAOYSA-N- Molecular formula
- C15H10Cl2O2
- Average molar mass
- 293.1 g/mol
- Monoisotopic mass
- 292.0057849
Names & identifiers
- Preferred name
- 1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
- IUPAC
- 1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
- English name
- 4,5'-dichloro-2'-hydroxychalcone
- Molecular formula
- C15H10Cl2O2
- Molecular weight
- 293.15
Names & synonyms
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one36768-48-64,5'-Dichloro-2'-hydroxychalcone2-Propen-1-one, 1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-SCHEMBL5085108TTWITESQDJUURJ-UHFFFAOYSA-NDTXSID8011787491-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-2-propen-1-one
Database identifiers
- CAS
36768-48-6- PubChem CID
- 97894
- DTXSID
DTXSID801178749- EC Number
- 253-196-7
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 165 · 165-168 °C
- Boiling point
- 469.416 · 469.416±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.097 · 7.097±0.43(predicted)
- form
- solid
- InChI
- 1S/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+
- InChIKey
- TTWITESQDJUURJ-XVNBXDOJSA-N
- SMILES
- Oc1ccc(Cl)cc1C(=O)\C=C\c2ccc(Cl)cc2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Suppliers
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Related reactions
1 records
Compound notes
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