1-(4-Chlorophenyl)butane-1,3-dione

HCID 238083

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Basic information

CAS: 6302-55-2
Standard SMILES: CC(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
Molecular formula: C10H9ClO2
Average molar mass: 196.63 g/mol
Monoisotopic mass: 196.0291072

Names & identifiers

Preferred name: 1-(4-Chlorophenyl)butane-1,3-dione
IUPAC: 1-(4-chlorophenyl)butane-1,3-dione
English name: 1-(4-Chlorophenyl)1,3-butanedione
Molecular formula: C10H9ClO2
Molecular weight: 196.63

Names & synonyms

1-(4-chlorophenyl)butane-1,3-dioneDTXSID20285554RefChem:425332DTXCID40236705890-228-46302-55-21-(4-Chlorophenyl)1,3-butanedione1-(4-chlorophenyl)-1,3-butanedioneMFCD004631371,3-Butanedione, 1-(4-chlorophenyl)-p-Chlorbenzoylaceton1-(4-Chloro-phenyl)-butane-1,3-dione

Show more names

JR-8839, 1-(4-Chlorophenyl)butane-1,3-dione, 97%1-(4-Chlorophenyl)butane-1,3-dione, 4'-Chloro-3-oxobutyrophenone

p-chloro-benzoylacetoneSCHEMBL9085784-ChlorobenzoylacetoneTVWDRSJRFMTIPQ-UHSCHEMBL3265780TVWDRSJRFMTIPQ-UHFFFAOYSA-NGAA30255NSC42232

Database identifiers

CAS: 6302-55-2
PubChem CID: 238083
DTXSID: DTXSID20285554
EC Number: 890-228-4
Nikkaji: J2.251.927A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 73 · 73-74 °C
Boiling point: 312 · 312.0±17.0 °C(Predicted)
Density: 1.205 · 1.205±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 8.41 · 8.41±0.10(Predicted)
InChI: 1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
SMILES: O=C(C(C=C1)=CC=C1Cl)CC(C)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
WGK Germany: 3 · WGK 3
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.