Basic information
- CAS
55579-74-3- Standard SMILES
O=C1CC(=O)CC(c2c(Cl)cccc2Cl)C1- InChIKey
XFSFQUOJDRNZIT-UHFFFAOYSA-N- Molecular formula
- C12H10Cl2O2
- Average molar mass
- 257.11 g/mol
- Monoisotopic mass
- 256.0057849
Names & identifiers
- Preferred name
- 5-(2,6-Dichlorophenyl)cyclohexane-1,3-dione
- IUPAC
- 5-(2,6-dichlorophenyl)cyclohexane-1,3-dione
- English name
- 5-(2,6-Dichlorophenyl)cyclohexane-1,3-dione
- Molecular formula
- C12H10Cl2O2
- Molecular weight
- 257.11
Names & synonyms
5-(2,6-dichlorophenyl)cyclohexane-1,3-dione55579-74-3MFCD001047931,3-Cyclohexanedione, 5-(2,6-dichlorophenyl)-1,3-Cyclohexanedione, 5-[2,6-dichlorophenyl]-SCHEMBL5309411CHEMBL1939007DTXSID70345915SBB054155AKOS017548011DB-072015CS-0453586
Show more names
5-(2,6-dichlorophenyl)-1,3-Cyclohexanedione
5-(2,6-Dichlorophenyl)-1,3-cyclohexanedione #F7745745-(2,6-dichlorophenyl)cyclohexane-1,3-dione, SBB054155, 55579-74-3, AC1LCWMR, 5-(2,6-Dichlorophenyl)-1,3-cyclohexanedione, SureCN5309411, CHEMBL1939007, CTK1G8447, ZINC32234462, AG-F-94447, 1,3-Cyclohexanedione, 5-[2,6-dichlorophenyl]-
Database identifiers
- CAS
55579-74-3- PubChem CID
- 608024
- DTXSID
DTXSID70345915- ChEMBL
CHEMBL1939007
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 377.4 · 377.4±42.0 °C(Predicted)
- Density
- 1.371 · 1.371±0.06 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.20(Predicted)
Chemistry & industry
Suppliers2 total
上海珂臻医药科技有限公司021-021-021-31663258 13795219287 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
Related reactions
3 records
Compound notes
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