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
Show more names
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
- Formal charge
- 0
- Complexity
- 197
Experimental & physicochemical properties
Kovats Retention Index
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
- solubility
- Chloroform, Ethyl Acetate
- form
- Solid
- color
- Brown
- Water Solubility
- Insoluble
- FreezingPoint
- 24 to · 24.0 to 28.0 ℃
- BRN
- 1102322 · 1102322
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
- InChIKey
- SUGXZLKUDLDTKX-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccccc1[N+]([O-])=O
- CAS DataBase Reference
- 577 · 577-59-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 52 L53K4X3O · 52L53K4X3O
- NIST Chemistry Reference
- 1 · Ethanone, 1-(2-nitrophenyl)-(577-59-3)
- EPA Substance Registry System
- 2 · 2-Nitroacetophenone (577-59-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 9625000 · AM9625000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HS Code
- 29147090 · 29147090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
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
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
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.
Safety & protection
First Aid
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
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)
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
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 22-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Uses & manufacturing
Applications
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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