1-(4-AMINO-3-CHLORO-PHENYL)-ETHANONE
- Iupac Name：1-(4-amino-3-chlorophenyl)ethanone
- CAS No.: 6953-83-9
- Molecular Weight：169.608
- Modify Date.: 2022-11-23 05:14
1. Names and Identifiers
- 1.1 Name
- 1-(4-AMINO-3-CHLORO-PHENYL)-ETHANONE
- 1.2 Synonyms
1-(4-amino-3-chlorophenyl)ethan-1-one 1-(4-Amino-3-chlorophenyl)ethanone 1-(4-Amino-3-dimethylaminomethyl-phenyl)-ethanone 2-chloro-3-aminoacetophenone 3-Chlor-4-amino-acetophenon 3'-chloro-4'-aminoacetophenone 4-AMINO-3-CHLOROACETOPHENONE Ethanone, 1- (4-amino-3-chlorophenyl)- Ethanone, 1-(4-amino-3-chlorophenyl)- Ethanone, 1-?(4-?amino-?3-?chlorophenyl)?-
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- 1.3 CAS No.
- 6953-83-9
- 1.4 CID
- 236801
- 1.5 Molecular Formula
- C8H8ClNO (isomer)
- 1.6 Inchi
- InChI=1S/C8H8ClNO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3
- 1.7 InChIkey
- VGVXDPRCTIRHOO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(=O)C1=CC(=C(C=C1)N)Cl
- 1.9 Isomers Smiles
- CC(=O)C1=CC(=C(C=C1)N)Cl
2. Properties
- 2.1 Density
- 1.254
- 2.1 Boiling point
- 324.6 °C at 760 mmHg
- 2.1 Refractive index
- 1.586
- 2.1 Flash Point
- 150.1 °C
- 2.1 Precise Quality
- 169.02900
- 2.1 PSA
- 43.09000
- 2.1 logP
- 2.70600
- 2.1 pKa
- 0.22±0.10(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
6953-83-9Total: 6 Synthesis Route
7. Computational chemical data
- Molecular Weight: 169.608g/mol
- Molecular Formula: C8H8ClNO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 169.0294416
- Monoisotopic Mass: 169.0294416
- Complexity: 160
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 43.1
- Heavy Atom Count: 11
- 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: AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADA6BmCAywIBAAACIAqRSQACCAAAkBwAIiAEAZsgIIDKBl5GAIQBgkAAIyYcYiYCeCAAAIAAAABAQAABAAAAAIAAAAAAAAA==
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9. Realated Product Infomation
![1-[5-(4-Amino-2-chloro-phenyl)-furan-2-yl]-ethanone](https://structimg.guidechem.com/8/8/3582907.png)
![1-[5-(2-Amino-4-chloro-phenyl)-furan-2-yl]-ethanone](https://structimg.guidechem.com/9/9/3582908.png)
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