121-89-1

Name	3-Nitroacetophenone
CAS	121-89-1
EINECS(EC#)	204-504-3
Molecular Formula	C8H7NO3
MDL Number	MFCD00007259
Molecular Weight	165.15
MOL File	121-89-1.mol

Chemical Properties

Appearance	white to light beige crystalline powder
Melting point	76-78 °C(lit.)
Boiling point	202 °C(lit.)
density	1.3450 (rough estimate)
vapor pressure	0.32Pa at 25℃
refractive index	1.5468 (estimate)
Fp	202°C
storage temp.	Store below +30°C.
solubility	DMSO (Slightly), Methanol (Slightly)
form	Crystalline Powder
color	Yellow to yellow-green
Odor	Odorless
Stability:	Stable. Incompatible with strong oxidizing agents, strong bases.
Water Solubility	<0.01 g/100 mL at 20 ºC
BRN	743002
InChIKey	ARKIFHPFTHVKDT-UHFFFAOYSA-N
LogP	1.42
NIST Chemistry Reference	3-Nitroacetophenone(121-89-1)
EPA Substance Registry System	Ethanone, 1-(3-nitrophenyl)-(121-89-1)

Safety Data

Hazard Codes	Xn
Risk Statements	21 less more
Safety Statements	22-24/25 less more
WGK Germany	2
RTECS	AM9625000
TSCA	Yes
HS Code	29147090
Hazardous Substances Data	121-89-1(Hazardous Substances Data)
Toxicity	mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),National Technical Information Service. Vol. AD277-689, less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

white to light beige crystalline powder

General Description

Light beige powder.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

A nitrated ketone. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Fire Hazard

Flash point data for 3-Nitroacetophenone are not available, however 3-Nitroacetophenone is probably combustible.

Uses

3''-Nitroacetophenone is used as a reactant in the synthesis of fluorine based aminothiazoles with antimicrobial activity.

Preparation

3-Nitroacetophenone is synthesized from acetophenone by nitration.
Synthesis of 3-nitroacetophenone

Production Methods

Acetophenone is carefully dissolved in concentrated sulfuric acid at 0 ℃, and mixed acid is added slowly below 0 ℃. The crude product is precipitated by quenching into ice, filtered, and washed acid free. Purification, mainly from the ortho isomer, is achieved by recrystallization from ethanol with significant lowering of the overall yield to ca. 55 %.

Purification Methods

Distil the ketone in steam and crystallise it from EtOH. [Beilstein 7 IV 656.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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