(4-cyclopropylphenyl)(phenyl)methanone
- Iupac Name：1-phenylethanone
- CAS No.: 98-86-2
- Molecular Weight：120.14852
- Modify Date.: 2022-03-08 19:14
1. Names and Identifiers
- 1.1 Name
- (4-cyclopropylphenyl)(phenyl)methanone
- 1.2 Synonyms
(4-cyclopropylphenyl)(phenyl)methanone Methanone, (4-cyclopropylphenyl)phenyl-
- 1.3 CAS No.
- 98-86-2
- 1.4 CID
- 7410
- 1.5 Molecular Formula
- C19H15F3N2O3 (isomer)
- 1.6 Inchi
- InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
- 1.7 InChkey
- KWOLFJPFCHCOCG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(=O)C1=CC=CC=C1
- 1.9 Isomers Smiles
- CC(=O)C1=CC=CC=C1
2. Properties
- 3.1 Melting point
- 19.6℃
- 3.1 Refractive index
- 1.5315-1.534
- 3.1 Vapour pressure
- 0.40 mmHg
- 3.1 Precise Quality
- 120.05800
- 3.1 PSA
- 17.07000
- 3.1 logP
- 1.88920
3. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R22;R36
- 4.1 Safety Statements
- S26
- 4.1 Packing Group
- I; II; III
- 4.1 Hazard Declaration
- H302-H319
- 4.1 RIDADR
- 200kgs
- 4.1 Caution Statement
- P305 + P351 + P338
- 4.1 WGK Germany
- 1
- 4.1 RTECS
- AM5250000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 120.14852g/mol
- Molecular Formula: C19H15F3N2O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 120.057514874
- Monoisotopic Mass: 120.057514874
- Complexity: 101
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 17.1
- Heavy Atom Count: 9
- 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
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I would select n-hexane. It has not chromophores in the UV range of interest and has a cut-off of 195 nm. Isopropanol would be next, with a cut-off of 205 nm and then finally diethyl ether with a cut-off of 215 nm. Actually, with a double-beam instrument, you could get the spectrum down to about 20...
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I am looking for the mechanism of the following reaction (I believe it is a type of Michael reaction), which is in the textbook "Advanced Organic Chemistry Part B: Reaction and Synthesis" by F. A. Carey & R. J. Sundberg, 4th Ed, Ch.1, Practice question 12. This practice question does not appear...
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Acetophenone is a methyl ketone. The addition of Br and NaOH sets up the conditions for the haloform reaction. This reaction turns a methyl ketone into haloform and an acid (or its conjugate base). In this case, the following reaction would occur: I’ve taken some liberties with this reaction. It t...
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When the NaOH deprotonates the hydrogen off the carbon, I thought there would be a resonance structure, with the negative charge being on both the oxygen and carbon. Since the oxygen is more stable with the negative charge, wouldn't the alkalation happen at the oxygen forming an ether? This is how ...
8. Realated Product Infomation
skype