CAS 721-37-9 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone (HCID 136559)

Names & identifiers

Preferred name: 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone
IUPAC: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
English name: 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone
Molecular formula: C9H4F6O
Molecular weight: 242.12

Names & synonyms

2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenoneRefChem:440491625-956-1721-37-92,2,2-Trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone2,2,2-Trifluoro-1-(3-(trifluoromethyl)phenyl)ethanoneMFCD000612752,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-one2,2,2-Trifluoro-1-(3-trifluoromethylphenyl)ethanoneCHEMBL865462,2,2-Trifluoro-3 inverted exclamation marka-(trifluoromethyl)acetophenone3-Trifluoromethyltrifluoroacetophenone

Show more names

3-TRIFLUOROMETHYL-A,A,A-TRIFLUOROACETOPHENONE2,2,2-Trifluoro-(trifluoroMethyl)acetophenone3-(Trifluoromethyl)phenyl(trifluoromethyl) ketone2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone97%2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone98%2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone 98%2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]-ethylone

3-(Trifluoromethyl)-alpha,alpha,alpha-trifluoroacetophenone2,2,2-trifluoro-1-(3-(trifluoromethyl)phenyl)ethan-1-one3-Trifluoromethyl-.alpha.,.alpha.,.alpha.-trifluoroacetophenoneNSC55520Ethanone, 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]-SCHEMBL112328SCHEMBL20526132DTXSID00222422

Database identifiers

CAS: 721-37-9
PubChem CID: 136559
DTXSID: DTXSID00222422
ChEMBL: CHEMBL86546
EC Number: 625-956-1
Nikkaji: J265.919K

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 76 · 76-77 °C
Boiling point: 65 · 65-67 °C24 mm Hg(lit.)
Density: 1.418 g/mL · 1.418 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.415(lit.)
Flash point: 139 °F · 139 °F
storage temp.: 2 · 2-8°C
form: liquid
color: Clear, almost colourless (hint of peach)
InChI: 1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4H
InChIKey: MDCHHRZBYSSONX-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)c1cccc(c1)C(F)(F)F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 1224 · UN 1224 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant/Lachrymator
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2914790090 · 2914790090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 2914790090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant/Lachrymator
safety_code: 26-36
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications

UsesPreparation of 2,2,2-trifluoro-3′-(trifluoromethyl)acetophenone (3-trifluoromethyltrifluoroacetophenone) by Grignard synthesis using m-trifluoromethylbromo-benzene and trifluoroacetic acid has been reported.

General DescriptionPreparation of 2,2,2-trifluoro-3′-(trifluoromethyl)acetophenone (3-trifluoromethyltrifluoroacetophenone) by Grignard synthesis using m-trifluoromethylbromo-benzene and trifluoroacetic acid has been reported.