2'-Nitroacetophenone

HCID 11346

Basic information

CAS
577-59-3
Standard SMILES
CC(=O)c1ccccc1[N+](=O)[O-]
InChIKey
SUGXZLKUDLDTKX-UHFFFAOYSA-N
Molecular formula
C8H7NO3
Average molar mass
165.15 g/mol
Monoisotopic mass
165.04259309

Names & identifiers

Preferred name
2'-Nitroacetophenone
IUPAC
1-(2-nitrophenyl)ethanone
English name
2-Nitroacetophenone
Molecular formula
C8H7NO3
Molecular weight
165.15

Names & synonyms

2'-Nitroacetophenone1-(2-Nitrophenyl)ethanone2-NitroacetophenoneO-NITROACETOPHENONE2-AcetylnitrobenzeneEthanone, 1-(2-nitrophenyl)-1-acetyl-2-nitrobenzeneUNII-52L53K4X3OCCRIS 2329DTXSID6025723BRN 1102322NSC 3641
Show more names
AKOS 233-65AURORA 14018AKOS BBS-000032202-Nitroacetophene2'-Nitroacetophne2’-nitro-acetophenon
EINECS 209-414-8CCRIS-232952L53K4X3ONSC-3641NITROACETOPHENONE, O-DTXCID705723METHYL O-NITROPHENYL KETONE4-07-00-00655 (Beilstein Handbook Reference)

Database identifiers

CAS
577-59-3
PubChem CID
11346
DTXSID
DTXSID6025723
ChEMBL
CHEMBL1881120
UNII
52L53K4X3O
EC Number
209-414-8
Nikkaji
J835D

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
62.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

SolubilityInsoluble (NTP, 1992)
Flash Pointgreater than 235 °F (NTP, 1992)
Boiling Point316 °F at 16 mmHg (NTP, 1992)
Melting Point82 to 84 °F (NTP, 1992)
Physical DescriptionO-nitroacetophenone is a clear yellow liquid. Insoluble in water. (NTP, 1992)
Kovats Retention Index · 2 items

1361.3

1456.5

Physicochemical properties

Melting point
76 · 76-78 °C(lit.)
Boiling point
202 °C · 202 °C(lit.)
Density
1.23 · 1.23
refractive index
20 · n20/D 1.55(lit.)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsThis chemical is combustible. (NTP, 1992)
Reactive GroupKetones;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 item

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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety & protection

Fire FightingFires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;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)

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Personal Protective Equipment (PPE) · 1 item

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)

Regulatory information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
AM9625000
hs_code
29147090
risk_code
22

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanone, 1-(2-nitrophenyl)-: ACTIVE
Applications · 3 items

Uses2'-Nitroacetophenone is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and dyestuff. It is also used as a synthetic reagent. It is the sensitizer which can be used as pharmaceutical intermediates.

Uses2''-Nitroacetophenone (cas# 577-59-3) is a compound useful in organic synthesis. It is also used as an intermediate for photosensitive materials.

General DescriptionClear yellow liquid. Insoluble in water.

Preparation methods · 1 item

Preparationo-Nitroacetophenone is synthesized from o-nitroethylbenzene by oxidation. Add o-nitroethylbenzene, decanoic acid and initiator azobisisobutyronitrile into the reaction tower, and at the same time slowly pass air into the tower, keep the pressure at 0.3-0.8MPa, and control the oxidation at 120-130°C to generate 2-Nitroacetophenone.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

29 records

Compound notes

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