2,2,2-Trifluoro-3'-nitroacetophenone - CAS 657-15-8

Catalog:	BB032799
Product Name:	2,2,2-Trifluoro-3'-nitroacetophenone
CAS:	657-15-8
Synonyms:	2,2,2-trifluoro-1-(3-nitrophenyl)ethanone; 2,2,2-trifluoro-1-(3-nitrophenyl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	2,2,2-trifluoro-1-(3-nitrophenyl)ethanone
Description:	2,2,2-Trifluoro-3'-nitroacetophenone (CAS# 657-15-8) is a useful research chemical.
Molecular Weight:	219.12
Molecular Formula:	C8H4F3NO3
Canonical SMILES:	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(F)(F)F
InChI:	InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H
InChI Key:	QADCNGZPRUSTJL-UHFFFAOYSA-N
Boiling Point:	219.3 °C at 760 mmHg
Density:	1.468 g/cm³
MDL:	MFCD00034541
LogP:	2.86300

Publication Number	Title	Priority Date
AU-2016222278-A1	Sulfonylureas and related compounds and use of same	20150216
AU-2020203464-A1	Sulfonylureas and related compounds and use of same	20150216
CA-2975192-A1	Sulfonylureas and related compounds and use of same	20150216
EP-3259253-A1	Sulfonylureas and related compounds and use of same	20150216
EP-3578547-A1	Sulfonylureas and related compounds and use of same	20150216

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

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GHS Hazard Statement:	H315 (96.15%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.01432748
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.01432748
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5