5-(2-Chlorophenyl)cyclohexane-1,3-dione

HCID 875360

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Basic information

CAS: 55579-68-5
Standard SMILES: O=C1CC(=O)CC(c2ccccc2Cl)C1
InChIKey: BPFBAVBCEHCMFU-UHFFFAOYSA-N
Molecular formula: C12H11ClO2
Average molar mass: 222.67 g/mol
Monoisotopic mass: 222.04475727

Names & identifiers

Preferred name: 5-(2-Chlorophenyl)cyclohexane-1,3-dione
IUPAC: 5-(2-chlorophenyl)cyclohexane-1,3-dione
English name: 5-(2-CHLOROPHENYL)CYCLOHEXANE-1,3-DIONE
Molecular formula: C12H11ClO2
Molecular weight: 222.67

Names & synonyms

5-(2-chlorophenyl)cyclohexane-1,3-dione55579-68-51,3-cyclohexanedione, 5-(2-chlorophenyl)-MFCD02067868MLS000110856ALBB-006852SMR0001067852-(3,5-Dioxocyclohex-1-yl)chlorobenzeneSCHEMBL6797464CHEMBL1581755DTXSID50358048WLZ3427

Show more names

5-(2-chlorophenyl)cyclohexane-1,3-quinone

BPFBAVBCEHCMFU-UHFFFAOYSA-NHMS2375M18SBB048412STK392614AKOS000265407IVK/20088305-(2-Chlorophenyl)cyclohexane-13-dione5-(2-chlorophenyl)-1,3-cyclohexanedione

Database identifiers

CAS: 55579-68-5
PubChem CID: 875360
DTXSID: DTXSID50358048
ChEMBL: CHEMBL1581755

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 259

Physicochemical properties

Boiling point: 367.6 · 367.6±42.0 °C(Predicted)
Density: 1.268 · 1.268±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.77 · 4.77±0.20(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT
HS Code: 2914290090 · 2914290090

Safety & regulation

Safety data

hs_code: 2914290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313