1-(2,3-Dichlorophenyl)ethan-1-one

HCID 91986

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Basic information

CAS: 56041-57-7
Standard SMILES: CC(=O)c1cccc(Cl)c1Cl
InChIKey: KMABBMYSEVZARZ-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O
Average molar mass: 189.04 g/mol
Monoisotopic mass: 187.97957017

Names & identifiers

Preferred name: 1-(2,3-Dichlorophenyl)ethan-1-one
IUPAC: 1-(2,3-dichlorophenyl)ethanone
English name: 2,3-Dichloroacetophenone
Molecular formula: C8H6Cl2O
Molecular weight: 189.04

Names & synonyms

1-(2,3-dichlorophenyl)ethanone2',3'-Dichloroacetophenone2,3-Dichloroacetophenone1-(2,3-Dichlorophenyl)ethan-1-oneEthanone, 1-(2,3-dichlorophenyl)-WN2KG56TE3EINECS 259-954-3DTXSID40204585RefChem:73964DTXCID7012707656041-57-7MFCD00052988

Show more names

Ethanone,1-(2,3-dichlorophenyl)-2′,3′-Dichloroacetophenone, CAS 56041-57-7

1-acetyl-2,3-dichlorobenzeneKetoconazole Impurity 47UNII-WN2KG56TE3SCHEMBL6992121-(23-Dichlorophenyl)ethanoneorb3031289SCHEMBL2092881SCHEMBL31004827

Database identifiers

CAS: 56041-57-7
PubChem CID: 91986
DTXSID: DTXSID40204585
UNII: WN2KG56TE3
EC Number: 259-954-3
Nikkaji: J296.547J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 125 · 125-127 °C
Boiling point: 67 °C · 67 °C
Density: 1.293 · 1.293
refractive index: 1.558 · 1.558
Flash point: 106 · 106-108°C/2mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: Colourless
BRN: 2438815 · 2438815
InChI: InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
InChIKey: KMABBMYSEVZARZ-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(Cl)=C1Cl)C
CAS DataBase Reference: 56041 · 56041-57-7(CAS DataBase Reference)
FDA UNII: 2 KG56TE3 · WN2KG56TE3
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 305 · P305+P351+P338-P405-P501a-P261-P280a-P304+P340
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/38-36/37/38-22
Safety Statements: 26 · 26-36/37/39-37/39-36
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

wgk: WGK 3
hs_code: 2914790090
risk_code: 36/38-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-37/39-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P305+P351+P338-P405-P501a-P261-P280a-P304+P340

Chemistry & industry

Applications · 1 item

Uses2,3''-Dichloroacetophenone is used as a reagent in the synthesis of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3β (GSK-3β). Also used as a reagent in the synthesis of benzimidazolyl pyridinones as insulin-like growth factor I (IGF-1R) kinase inhibitors.