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1-(4-nitrophenyl)ethanone

Dangerous Goods

CAS number:100-19-6    molecular formula:C8H7NO3

overview

compound introduction

物理描述 | 对硝基苯乙酮为黄色棱晶或亮黄色粉末。(NTP, 1992)

Specs

Chinese alias4-硝基苯乙酮;1-(4-硝基苯基)乙酮;对硝基乙酰苯
English alias4 inverted exclamation mark -Nitroacetophenone | p-Acetylnitrobenzene | Tox21_200265 | EN300-19195 | NITROACETOPHENONE, P- | AC1233 | 1-(4-Nitrophenyl)ethanone # | 1-Acetyl-4-nitrobenzene | 4nitro acetophenone | 4-nitro acetophenone | F0001-0011 | MLS0021
CAS number100-19-6molecular formulaC8H7NO3
molecular weight165.15Exact mass≥97%
PSA62.9logp1.5

numbering system

CAS100-19-6
UNII4FM2J8HQ27
HMDB IDHMDB0256052
KEGG IDC02803
ChEBI ID28735
WikidataQ27103872
ChEMBL IDCHEMBL167997
UN Number2811
NSC NumberNSC Number: NSC41590
PubChem CID7487
Nikkaji NumberJ803F
DSSTox Substance IDDTXSID1025724
Metabolomics Workbench ID51830
European Community (EC) Number202-827-4
PubChem Reference Collection SID505521632
MEP ID_25Q1B3AQ3

physicochemical properties

XLogP31.5
Complexity189
Exact Mass165.042593085
Boiling Point396 °F at 760 mmHg (NTP, 1992)
Formal Charge0
Melting Point176 to 180 °F (NTP, 1992)
Vapor Pressure0.0024 [mmHg]
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Heavy Atom Count12
Molecular Weight165.15
Monoisotopic Mass165.042593085
Isotope Atom Count0
Physical DescriptionYellow solid; [CAMEO] Yellow chips or crystals; [Alfa Aesar MSDS]
Rotatable Bond Count1
Dissociation Constantsiupacpka
Hydrogen Bond Donor Count0
Covalently-Bonded Unit Count1
Hydrogen Bond Acceptor Count3
Topological Polar Surface Area62.9 Ų
Defined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Atom Stereocenter Count0
Undefined Bond Stereocenter Count0

Safety information

DOT Label:
Poison
First Aid:
INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Fire Hazards:
Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Fire Fighting:
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Health Hazards:
TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reactive Group:
Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Hazards Summary:
An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Acetophenone (causes acute solvent syndrome) and Nitrobenzene (causes primary methemoglobinemia).
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.
Nonfire Spill Response:
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Regulatory Information:
New Zealand EPA Inventory of Chemical Status: 4'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
Air and Water Reactions:
Insoluble in water.
Isolation and Evacuation:
FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Hazard Classes and Categories:
STOT SE 3 (12.5%)
Personal Protective Equipment (PPE):
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Production methods and uses

No production method and use information yet

Related

upstream information

No upstream information yet

downstream information

No downstream information yet

MSDS

Found 1 shareMSDS
100-19-6 | 4′-Nitroacetophenone.pdf