8-METHOXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE
- Iupac Name：8-methoxy-3,4-dihydro-2H-naphthalen-1-one
- CAS No.: 13185-18-7
- Molecular Weight：176.21
- Modify Date.: 2022-11-25 06:58
1. Names and Identifiers
- 1.1 Name
- 8-METHOXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE
- 1.2 Synonyms
1(2H)-Naphthalenone, 3,4-dihydro-8-Methoxy- 3,4-Dihydro-8-methoxy-1(2H)-naphthalenone 8-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one 8-METHOXY-1-TETRALONE 8-Methoxy-3,4-dihydro-1(2H)-naphthalenone 8-methoxy-3,4-dihydro-2H-naphthalen-1-one 8-METHOXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE 8-Methoxy-3,4-dihydronaphthalen-1-one 8-METHOXY-A-TETRALONE
- 1.3 CAS No.
- 13185-18-7
- 1.4 CID
- 11275335
- 1.5 Molecular Formula
- C11H12O2 (isomer)
- 1.6 Inchi
- InChI=1S/C11H12O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h3,5,7H,2,4,6H2,1H3
- 1.7 InChkey
- DJFIWDAAEBDDES-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=CC=CC2=C1C(=O)CCC2
- 1.9 Isomers Smiles
- COC1=CC=CC2=C1C(=O)CCC2
2. Properties
- 2.1 Density
- 1.124
- 2.1 Melting point
- 128-130℃
- 2.1 Boiling point
- 324.8°C at 760 mmHg
- 2.1 Refractive index
- 1.548
- 2.1 Flash Point
- 154.5°C
- 2.1 Precise Quality
- 176.08400
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.21420
- 2.1 Color/Form
- Light-green to Brown Solid
- 2.2 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Class
- IRRITANT
4. 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
13185-18-7Total: 13 Synthesis Route
7. Computational chemical data
- Molecular Weight: 176.21g/mol
- Molecular Formula: C11H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2
- Exact Mass: 176.083729621
- Monoisotopic Mass: 176.083729621
- Complexity: 200
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 13
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqAMWAk4BEIqQeIyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==
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