5-Chloro-1-phenyl-1-pentanone

HCID 70338

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Basic information

CAS: 942-93-8
Standard SMILES: O=C(CCCCCl)c1ccccc1
InChIKey: HTQNQSPMTCJERU-UHFFFAOYSA-N
Molecular formula: C11H13ClO
Average molar mass: 196.67 g/mol
Monoisotopic mass: 196.06549272

Names & identifiers

Preferred name: 5-Chloro-1-phenyl-1-pentanone
IUPAC: 5-chloro-1-phenylpentan-1-one
English name: 5-chloro-1-phenylpentan-1-one
Molecular formula: C11H13ClO
Molecular weight: 196.67

Names & synonyms

5-Chloro-1-phenylpentan-1-one942-93-85-chloro-1-phenyl-1-pentanoneDTXSID90240973RefChem:1072773DTXCID20163464213-395-15-CHLORO-1-OXO-1-PHENYLPENTANEMFCD000393905-chlorovalerophenone4-chlorobutyl phenyl ketonedelta-Chlorovalerophenone

Show more names

δ-Chlorovalerophenone

1-Pentanone, 5-chloro-1-phenyl-1-Phenyl-5-chloro-1-pentanoneEINECS 213-395-1SCHEMBL22384061-chloro-5-phenyl-5-pentanone5-chloro-1-phenyl-pentan-1-oneAKOS006274040MS-20973

Database identifiers

CAS: 942-93-8
PubChem CID: 70338
DTXSID: DTXSID90240973
EC Number: 213-395-1
Nikkaji: J298.545D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 51 °C · 51 °C
Boiling point: 128 · 128-130 °C(Press: 1 Torr)
Density: 1.081 · 1.081±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: Light yellow to light brown Solid
InChI: InChI=1S/C11H13ClO/c12-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey: HTQNQSPMTCJERU-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CCCCCl
CAS DataBase Reference: 942 · 942-93-8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338