CAS 161957-59-1 1-(3-Chloro-2-fluorophenyl)ethan-1-one (HCID 11116531)

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Basic information

CAS: 161957-59-1
Standard SMILES: CC(=O)c1cccc(Cl)c1F
InChIKey: ZHDLNEIXOUIAQO-UHFFFAOYSA-N
Molecular formula: C8H6ClFO
Average molar mass: 172.58 g/mol
Monoisotopic mass: 172.0091207

Names & identifiers

Preferred name: 1-(3-Chloro-2-fluorophenyl)ethan-1-one
IUPAC: 1-(3-chloro-2-fluorophenyl)ethanone
English name: 3'-Chloro-2'-fluoroacetophenone
Molecular formula: C8H6ClFO
Molecular weight: 172.58

Names & synonyms

1-(3-CHLORO-2-FLUOROPHENYL)ETHAN-1-ONERefChem:423531681-355-4161957-59-11-(3-chloro-2-fluorophenyl)ethanone3'-Chloro-2'-fluoroacetophenoneMFCD001061653-Chloro-2-fluoroacetophenone1-acetyl-3-chloro-2-fluorobenzeneEthanone, 1-(3-chloro-2-fluorophenyl)-SCHEMBL3612002CL8653

Show more names

1-(3-Chloro-2-fluorophenyl)3′-Chloro-2′-fluoroacetophenone, CAS 161957-59-1

AKOS005138015AC-26279AS-460653/'-CHLORO-2/'-FLUOROACETOPHENONE3 inverted exclamation mark -Chloro-2 inverted exclamation mark -fluoroacetophenoneEthanone, 1-(chlorofluorophenyl)-1-(3-chloro-2-fluoro-phenyl)ethanoneDTXSID80455736

Database identifiers

CAS: 161957-59-1
PubChem CID: 11116531
DTXSID: DTXSID80455736
EC Number: 681-355-4
Nikkaji: J2.016.136A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 239.3 · 239.3±25.0 °C(Predicted)
Density: 1.258 · 1.258±0.06 g/cm3(Predicted)
refractive index: 1.5315 · 1.5315
storage temp.: Inert atmosphere,Room Temperature
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2914790090 · 2914790090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.