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m-Nitroacetophenone(CAS No. 121-89-1)

m-Nitroacetophenone C8H7NO3 (cas 121-89-1) Molecular Structure

121-89-1 Structure

Identification and Related Records

【Name】
m-Nitroacetophenone
【Iupac name】
1-(3-nitrophenyl)ethanone
【CAS Registry number】
121-89-1
【Synonyms】
1-(3-Nitrophenyl)ethanone
3-Nitroacetophenone
3'-Nitroacetophenone
【EINECS(EC#)】
204-504-3
【Molecular Formula】
C8H7NO3 (Products with the same molecular formula)
【Molecular Weight】
165.15
【Inchi】
InChI=1/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
【InChIKey】
ARKIFHPFTHVKDT-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
【MOL File】
121-89-1.mol

Chemical and Physical Properties

【Appearance】
white to light beige crystalline powder
【Density】
1.243 g/cm3
【Melting Point】
75-79℃
【Boiling Point】
202℃
【Vapour】
0.0452mmHg at 25°C
【Refractive Index】
1.558
【Flash Point】
99.9 °C
【Water】
<0.01 g/100 mL at 20 ºC
【Solubilities】
<0.01 g/100 mL at 20 oC
【Color/Form】
NEEDLES FROM ALCOHOL
【Stability】
Stable. Incompatible with strong oxidizing agents, strong bases.
【HS Code】
29147090
【Storage temp】
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MAX ABSORPTION (ALCOHOL): 226 NM (LOG E= 4.35); 260 NM SHOULDER (LOG E= 3.81); 300 NM SHOULDER (LOG E= 2.90); SADTLER REFERENCE NUMBER: 5857 (IR, PRISM)
IR: 4331 (Coblentz Society Spectral Collection)
UV: 1639 (Sadtler Research Laboratories Spectral Collection)
NMR: 531 (Sadtler Research Laboratories Spectral Collection)
【Computed Properties】
Molecular Weight:165.14608 [g/mol]
Molecular Formula:C8H7NO3
XLogP3:1.4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:165.042593
MonoIsotopic Mass:165.042593
Topological Polar Surface Area:62.9
Heavy Atom Count:12
Formal Charge:0
Complexity:197
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R21
【Safety Statements 】
S24/25
【Safety】
Hazard Codes:Xn
Risk Statements:21
21:Harmful in contact with skin
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
WGK Germany:2
HS Code:29147090
【PackingGroup 】
Z01
【Transport】
无资料?
【Specification】

white to light beige crystalline powder
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
【Octanol/Water Partition Coefficient】
log Kow= 1.42 (experimental)
【Disposal Methods】
The following wastewater treatment technologies have been investigated for acetophenone: concentration process: activated carbon. /Acetophenone/
The following wastewater treatment technologies have been investigated for acetophone: concentration process: resin adsorption. /Acetophenone/

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

NITRATION OF ACETOPHENONE
U.S. Imports

(1978) 5.00X10+6 G (PRINCPL CUSTMS DISTS)
(1979) 5.31X10+7 G (PRINCPL CUSTMS DISTS)
U.S. Production

(1977) PROBABLY GREATER THAN 2.27X10+6 G
(1979) PROBABLY GREATER THAN 2.27X10+6 G
【Usage】

M-nitroacetophenone is an anthropogenic compound which is used as a synthetic intermediate in the production of dyes and other organic compounds.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: If released to soil, m-nitroacetophenone is not expected to strongly adsorb. Based on an experimental log/octanol water partition coefficient of 1.42(1), a soil adsorption coefficient of 141 can be calculated for m-nitroacetophenone using an appropriate regression equation(2), indicating that m-nitroacetophenone will display high mobility in soil(3). Based on an estimated Henry's Law constant of 9.1X10-8 atm cu-m/mole at 25 deg C(4,SRC), m-nitroacetophenone is not expected to volatilize from moist soil to the atmosphere. Its estimated vapor pressure{ 3.86X10-5 mm Hg at 25 deg C(5,SRC), indicates that m-nitroacetophenone will not volatilize from dry soil(SRC). Limited data on the laboratory reduction of m-nitroacetophenone using iron porphyrins(6) indicate that it has the potential to biodegrade in soil under anaerobic conditions(6,SRC).
AQUATIC FATE: If released to water, m-nitroacetophenone is not expected to volatilize from water to the atmosphere. Based on an estimated Henry's Law constant of 9.1X10-8 atm cu-m/mole at 25 deg C(1,SRC), the estimated half-life for volatilization from a model river 1 m deep flowing at 1 m/sec with a wind speed of 3 m/sec is 517 days(2,SRC). Based on an experimental log/octanol water partition coefficient of 1.42(3), a bioconcentration factor of 7.1 can be calculated for m-nitroacetophenone using an appropriate regression equation(2), indicating that it will not bioconcentrate in fish and aquatic organisms(SRC). An estimated soil adsorption coefficient of 141(2-3,SRC) indicates that it will not adsorb to sediment and suspended organic matter(SRC). Limited data on the laboratory reduction of m-nitroacetophenone using iron porphyrins(4) indicate that it has the potential to biodegrade in water under anaerobic conditions(4,SRC).
ATMOSPHERIC FATE: If released to the atmosphere, m-nitroacetophenone is expected to undergo a slow gas-phase reaction with photochemically produced hydroxyl radicals. An estimated rate constant for this process of 2.94X10-13 cu-cm/molec sec(1,SRC) translates to an atmospheric half-life of 55 days using an average hydroxyl radical concn of 5X10+5 molec/cu-cm(1). The estimated water solubility of m-nitroacetophenone, 750 mg/L at 25 deg C(2,SRC), indicates that it may undergo atmospheric removal by wet deposition processes(SRC).

Supplier Location

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