1-(3-(Trifluoromethoxy)phenyl)ethanone

HCID 737161

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Basic information

CAS: 170141-63-6
Standard SMILES: CC(=O)c1cccc(OC(F)(F)F)c1
InChIKey: UYHTUQHYGKAYJM-UHFFFAOYSA-N
Molecular formula: C9H7F3O2
Average molar mass: 204.15 g/mol
Monoisotopic mass: 204.03981412

Names & identifiers

Preferred name: 1-(3-(Trifluoromethoxy)phenyl)ethanone
IUPAC: 1-[3-(trifluoromethoxy)phenyl]ethanone
English name: 3'-(Trifluoromethoxy)acetophenone
Molecular formula: C9H7F3O2
Molecular weight: 204.15

Names & synonyms

1-(3-(trifluoromethoxy)phenyl)ethanone1-[3-(trifluoromethoxy)phenyl]ethanoneUYHTUQHYGKAYJM-UHFFFAOYSA-RefChem:423205642-823-3InChI=1/C9H7F3O2/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H33'-(Trifluoromethoxy)acetophenone170141-63-63-(Trifluoromethoxy)acetophenone1-[3-(trifluoromethoxy)phenyl]ethan-1-oneMFCD000424033-trifluoromethoxyacetophenone

Show more names

1-(3-TRIFLUOROMETHOXY)ETHANONE3'-(Trifluoromethoxy)acetophenone98%3'-(Trifluoromethoxy)acetophenone 98%3'-(Trifluoromethoxy)acetophenone,97%Ethanone, 1-[3-(trifluoromethoxy)phenyl]-3-ACETYL-ALPHA,ALPHA,ALPHA-TRIFLUOROANISOLE

CK2582AKOS005145734AC-36283 inverted exclamation marka-(Trifluoromethoxy)acetophenone3'-(Trifluoromethoxy)acetophenone, 98%3/'-(TRIFLUOROMETHOXY)ACETOPHENONE1-acetyl-3-(trifluoromethoxy)benzene1-(3-(trifluoromethoxy)phenyl)ethan-1-one

Database identifiers

CAS: 170141-63-6
PubChem CID: 737161
DTXSID: DTXSID90353178
EC Number: 642-823-3
Nikkaji: J1.388.404H

Properties

Computed structural properties

XLogP: 3.1
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: 213

Physicochemical properties

Boiling point: 49 · 49-51 °C (13 mmHg)
Density: 1.285 g/mL · 1.285 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.452(lit.)
Flash point: 182 °F · 182 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.285 · 1.285
BRN: 6196333 · 6196333
InChI: 1S/C9H7F3O2/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3
InChIKey: UYHTUQHYGKAYJM-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(OC(F)(F)F)c1
CAS DataBase Reference: 170141 · 170141-63-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P210e-P280a-P370+P378a-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-26
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29147000 · 29147000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-26
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H227-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P210e-P280a-P370+P378a-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501

Chemistry & industry

Applications

Uses3μ-(Trifluoromethoxy)acetophenone (m-(trifluoromethoxy)acetophenone) may be used in the preparation of 4-(3μ-trifluoromethoxyphenyl)-thiazol-2-yl ammonium iodide.