2'-Phenoxyacetophenone
- Iupac Name：2-phenoxy-1-phenylethanone
- CAS No.: 721-04-0
- Molecular Weight：212.248
- Modify Date.: 2022-11-26 19:43
- Introduction:
2-phenoxyacetophenone is a 2-aryloxyketone. It derives from an acetophenone.
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1. Names and Identifiers
- 1.1 Name
- 2'-Phenoxyacetophenone
- 1.2 Synonyms
2-Perfluorhexyl-cyclohexanon 2-phenoxy-1-phenyl ethanone 2-Phenoxy-1-phenyl-1-ethanone 2-Phenoxy-1-phenylethanone 2-Phenoxyacetophenone Acetophenone, 2-phenoxy- Ethanone, 2-phenoxy-1-phenyl- NSC 7586 phenacyl phenoxide phenoxymethyl phenyl ketone Phenyl phenacyl ether α-Phenoxyacetophenone ω-Phenoxyacetophenone
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- 1.3 CAS No.
- 721-04-0
- 1.4 CID
- 222171
- 1.5 Molecular Formula
- C14H12O2 (isomer)
- 1.6 Inchi
- InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2
- 1.7 InChIkey
- KRSXGTAVHIDVPM-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C(=O)COC2=CC=CC=C2
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C(=O)COC2=CC=CC=C2
2. Properties
- 2.1 Density
- 1.12
- 2.1 Melting point
- 71.0 to 75.0 deg-C
- 2.1 Boiling point
- 361.3°C at 760 mmHg
- 2.1 Refractive index
- 1.574
- 2.1 Flash Point
- 166.8°C
- 2.1 Precise Quality
- 212.08400
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.94830
- 2.1 Solubility
- Very 微溶 (0.12 g/L) (25 oC),
- 2.2 Appearance
- White to Light yellow powder to crystal
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
4. Synthesis Route
721-04-0Total: 40 Synthesis Route
6. Other Information
- 6.0 Mesh Entry Terms
- 2-phenoxy-1-phenylethanone
7. Computational chemical data
- Molecular Weight: 212.248g/mol
- Molecular Formula: C14H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 212.083729621
- Monoisotopic Mass: 212.083729621
- Complexity: 213
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 16
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIwBoAABACIAqBSAAICCAAkIAAIiAFGCMgMJjKENR6COSCkwBEIqYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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