2-(TRIFLUOROACETYL)CYCLOHEXANONE - CAS 387-89-3

Catalog:	BB043280
Product Name:	2-(TRIFLUOROACETYL)CYCLOHEXANONE
CAS:	387-89-3
Synonyms:	2-(2,2,2-Trifluoroacetyl)cyclohexanone; 2-(trifluoroacetyl)cyclohexanone; 2-(trifluoroacetyl)cyclohexan-1-one; 2,2,2-trifluoro-1-(2-oxocyclohexyl)ethan-1-one; AKOS B029513

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
Description:	2-(TRIFLUOROACETYL)CYCLOHEXANONE (CAS# 387-89-3 ) is a useful research chemical.
Molecular Weight:	194.15
Molecular Formula:	C8H9F3O2
Canonical SMILES:	C1CCC(=O)C(C1)C(=O)C(F)(F)F
InChI:	InChI=1S/C8H9F3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h5H,1-4H2
InChI Key:	YDFLGIXUFCIELL-UHFFFAOYSA-N
Boiling Point:	219.3 °C at 760 mmHg
Purity:	95 %
Density:	1.289 g/cm³

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.05546401
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.05546401
Rotatable Bond Count:	1
Topological Polar Surface Area:	34.1
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2