1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone (HCID 89101)

Names & identifiers

Preferred name: 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone
IUPAC: 1-[3-(trifluoromethyl)phenyl]propan-2-one
English name: 3-(Trifluoromethyl)phenylacetone
Molecular formula: C10H9F3O
Molecular weight: 202.17

Names & synonyms

21906-39-81-[3-(Trifluoromethyl)phenyl]-2-propanone1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetoneDTXSID50176320EINECS 244-652-61-(3-(Trifluoromethyl)phenyl)-2-propanoneRefChem:426938DTXCID8098811244-652-63-(Trifluoromethyl)phenylacetone1-[3-(trifluoromethyl)phenyl]propan-2-one1-[3-(Trifluoromethyl)phenyl]acetone

Show more names

Fenfluramine Impurity 73-(Trifluormethyl)Phenyl3-Trifluormethylphenyl Aceton3-(TRIFLUORMETHYL)PHENYLACETONE1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONE3-(Trifluoromethyl)phenylacetone,97%3-(Trifluoromethyl)phenylacetone 97%

m-(trifluoromethyl)phenylacetone1-(3-(Trifluoromethyl)phenyl)propan-2-one(3-trifluoromethyl)phenylacetone2-Propanone, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethylphenyl)-2-propanoneMFCD00000397m-Trifluoromethylphenylacetonem-(Trifluoromethyl)benzyl methyl ketone

Database identifiers

CAS: 21906-39-8
PubChem CID: 89101
DTXSID: DTXSID50176320
UNII: UX2CXD4DHD
EC Number: 244-652-6
Nikkaji: J225.479D

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Boiling point: 89 · 89-90 °C0.5 mm Hg(lit.)
Density: 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.457(lit.)
Flash point: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: clear liquid
color: Light yellow to Amber to Dark green
Specific Gravity: 1.204 · 1.204
InChI: InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(C(F)(F)F)=C1)C(=O)C
CAS DataBase Reference: 21906 · 21906-39-8(CAS DataBase Reference)
FDA UNII: 2 CXD4DHD · UX2CXD4DHD
NIST Chemistry Reference: 2 · 2-Propanone, 1-[3-(trifluoromethyl)phenyl]-(21906-39-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-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 · 26-36/37/39-37/39
WGK Germany: 3 · 3
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 · 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 (97.9%): 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 48 reports by companies from 8 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-(Trifluoromethyl)phenylacetone was used in the synthesis of:(±)-[1-(3-trifluoromethyl)phenyl]-2-propylamine via reductive amination reactionN-{2-[1-methyl-2-(3-trifluoromethylphenyl]}-aminoethanol