3-Nitroacetophenone
- Iupac Name：1-(3-nitrophenyl)ethanone
- CAS No.: 121-89-1
- Molecular Weight：165.14608
- Modify Date.: 2022-11-11 00:33
- Introduction:
M-nitroacetophenone is an anthropogenic compound which is used as a synthetic intermediate in the production of dyes and other organic compounds.
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1. Names and Identifiers
- 1.1 Name
- 3-Nitroacetophenone
- 1.2 Synonyms
(3-Nitrophenyl) methyl ketone (3-nitrophenyl)methylketone 1-(3-Nitrophenyl)-1-ethanone 1-(3-nitrophenyl)-ethanon 1-(3-Nitrophenyl)ethanone 1-Acetyl-3-nitrobenzene 3’-nitro-acetophenon 3′-Nitroacetophenone 3-Acetylnitrobenzene 3'-NITROACETOPHENONE 3-Nitroacetophenone 3-Nitrophenylethanone Acetophenone, 3′-nitro- AKOS BBS-00003220 Ethanone, 1-(3-nitrophenyl)- Ethanone, 1-[3-(nitromethyl)phenyl]- m-Acetylnitrobenzene Methyl 3-nitrophenyl ketone m-Nitroacetophenone NSC 5511
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- 1.3 CAS No.
- 121-89-1
- 1.4 CID
- 8494
- 1.5 EINECS(EC#)
- 204-504-3
- 1.6 Molecular Formula
- C8H7NO3 (isomer)
- 1.7 Inchi
- InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
- 1.8 InChIkey
- ARKIFHPFTHVKDT-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
- 1.10 Isomers Smiles
- CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
2. Properties
- 2.1 Density
- 1.243
- 2.1 Melting point
- 75-79℃
- 2.1 Boiling point
- 202℃
- 2.1 Refractive index
- 1.558
- 2.1 Flash Point
- 99.9 °C
- 2.1 Precise Quality
- 165.04300
- 2.1 PSA
- 62.89000
- 2.1 logP
- 2.32060
- 2.1 Solubility
- <0.01 g/100 mL at 20 ºC
- 2.2 Appearance
- white to light beige crystalline powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- white to light beige crystalline powder
- 2.5 Color/Form
- Cryst.
- 2.6 Odor
- Odorless
- 2.7 Water Solubility
- <0.01 g/100 mL at 20 oC
- 2.8 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)
- 2.9 Stability
- Stable. Incompatible with strong oxidizing agents, strong bases.
- 2.10 StorageTemp
- Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
- 3.1 General Description
- Light beige powder.
- 3.2 Purification Methods
- Distil the ketone in steam and crystallise it from EtOH. [Beilstein 7 IV 656.] 3-Nitroacetophenone Preparation Products And Raw materials Raw materials
- 3.3 Usage
-
M-nitroacetophenone is an anthropogenic compound which is used as a synthetic intermediate in the production of dyes and other organic compounds.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R21
- 4.1 Safety Statements
- S24/25
- 4.1 Packing Group
- Z01
- 4.1 Octanol/Water Partition Coefficient
- log Kow= 1.42 (experimental)
- 4.2 Fire Hazard
- Flash point data for 3-Nitroacetophenone are not available, however 3-Nitroacetophenone is probably combustible.
- 4.3 Hazard Class
- 8
- 4.3 DisposalMethods
- 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/
- 4.4 RIDADR
- 无资料?
- 4.4 WGK Germany
- 2
- 4.4 RTECS
- AM9625000
- 4.4 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
- 4.5 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
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
121-89-1Total: 10 Synthesis Route
9. Other Information
- 9.0 Usage
- 3'-Nitroacetophenone is used as an intermediate in pharmaceutical industry for making drugs.
10. Computational chemical data
- Molecular Weight: 165.14608g/mol
- Molecular Formula: C8H7NO3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 165.042593085
- Monoisotopic Mass: 165.042593085
- Complexity: 197
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 62.9
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAyBmAAywIAQQACJAqRSQwCCAAAkAgAoiAEAZMoIIDKAlZGAIQBggAAIyYcciICOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==
11. Question & Answer
-
3-Nitroacetophenone is one of the widely used intermediates in the chemical and pharmaceutical industries. Properties 3-Nitroacetophenone is a yellow needle-like crystal. It is soluble in hot water an..
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