8-Methoxy-2-tetralone
- Iupac Name：8-methoxy-3,4-dihydro-1H-naphthalen-2-one
- CAS No.: 5309-19-3
- Molecular Weight：176.215
- Modify Date.: 2022-12-08 17:51
1. Names and Identifiers
- 1.1 Name
- 8-Methoxy-2-tetralone
- 1.2 Synonyms
2(1H)-NAPHTHALENONE, 3,4-DIHYDRO-8-METHOXY- 3,4-Dihydro-8-methoxynaphthalen-2(1H)-one 8M2T 8-METHOXY-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE 8-METHOXY-3,4-DIHYDRONAPHTHALEN-2(1H)-ONE
- 1.3 CAS No.
- 5309-19-3
- 1.4 CID
- 4136021
- 1.5 Molecular Formula
- C11H12O2 (isomer)
- 1.6 Inchi
- BTYBORAHYUCUMH-UHFFFAOYSA-N
- 1.7 InChkey
- BTYBORAHYUCUMH-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=CC=CC2=C1CC(=O)CC2
- 1.9 Isomers Smiles
- COC1=CC=CC2=C1CC(=O)CC2
2. Properties
- 2.1 Density
- 1.124±0.06 g/cm3(Predicted)
- 2.1 Melting point
- 48-55 °C (lit.)
- 2.1 Boiling point
- 130 °C(Press: 1 Torr)
- 2.1 Flash Point
- >230?°F
3. Safety and Handling
- 3.1 Hazard Codes
- Xn,Xi
- 3.1 Risk Statements
- 22
- 3.1 Safety Statements
- 26-36
- 3.1 WGK Germany
- 3
4. 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/\u2026if 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
6. Other Information
- 6.0 Uses
- 8-methoxy-3,4-dihydronaphthalen-2(1h)-one is a useful research chemical.
7. Computational chemical data
- Molecular Weight: 176.215g/mol
- Molecular Formula: C11H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.6
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeKyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==
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