2,2,2-Trifluoro-4'-methoxyacetophenone

HCID 136555

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Basic information

CAS: 711-38-6
Standard SMILES: COc1ccc(C(=O)C(F)(F)F)cc1
InChIKey: NCJZVRPXSSYDBG-UHFFFAOYSA-N
Molecular formula: C9H7F3O2
Average molar mass: 204.15 g/mol
Monoisotopic mass: 204.03981412

Names & identifiers

Preferred name: 2,2,2-Trifluoro-4'-methoxyacetophenone
IUPAC: 2,2,2-trifluoro-1-(4-methoxyphenyl)ethanone
English name: 4'-METHOXY-2,2,2-TRIFLUOROACETOPHENONE
Molecular formula: C9H7F3O2
Molecular weight: 204.15

Names & synonyms

2,2,2-Trifluoro-4'-methoxyacetophenoneRefChem:440493633-241-0711-38-62,2,2-trifluoro-1-(4-methoxyphenyl)ethanone4'-Methoxy-2,2,2-trifluoroacetophenoneMFCD000180612,2,2-trifluoro-1-(4-methoxyphenyl)ethan-1-oneETHANONE, 2,2,2-TRIFLUORO-1-(4-METHOXYPHENYL)-2,2,2-Trifluoro-1-(4-methoxy-phenyl)-ethanone2,2,2-trifluoro-1-(4-methoxyphenyl)-ethanoneNSC 55522

Show more names

-Methoxy-2,2,2-trifluoroacetophenoneP-METHOXY-A,A,A-TRIFLUOROACETOPHENONE2,2,2,2-trifluoro-4'-methoxyacetophenone2,2,2-Trifluoro-4'-methoxyacetophenone, 97.5%

AC-279394-trifluoroacetylanisoleNSC55522FT-06328654-(Trifluoroacetyl)anisoleSCHEMBL1398393CHEMBL2289157DTXSID00221319

Database identifiers

CAS: 711-38-6
PubChem CID: 136555
DTXSID: DTXSID00221319
ChEMBL: CHEMBL2289157
EC Number: 633-241-0
Nikkaji: J371.088B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 267 · 267-268 °C
Boiling point: 64 °C/0.5mm · 64°C/0.5mm
Density: 1.32 · 1.32
refractive index: 1.497 to · 1.4970 to 1.5020
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Yellow
InChI: InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKey: NCJZVRPXSSYDBG-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C=C1)C(F)(F)F
CAS DataBase Reference: 711 · 711-38-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P304+P340-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
HS Code: 29147000 · 29147000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.