6-Methoxy-1H-indanone
- Iupac Name：6-methoxy-2,3-dihydroinden-1-one
- CAS No.: 13623-25-1
- Molecular Weight：162.188
- Modify Date.: 2022-11-03 13:55
- Introduction: Indanone derivative as a1-adrenoceptor antagonist.
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1. Names and Identifiers
- 1.1 Name
- 6-Methoxy-1H-indanone
- 1.2 Synonyms
1H-Inden-1-one, 2,3-dihydro-6-methoxy- 1-Indanone, 6-methoxy- 2,3-Dihydro-6-methoxy-1H-inden-1-one 2,3-Dihydro-6-methoxyinden-1-one 6-METHOXY INDANONE 6-METHOXY-1H-INDANONE 6-METHOXY-1-INDANONE 6-Methoxy-1-indenone 6-Methoxy-2,3-dihydro-1H-inden-1-one 6-Methoxy-I-indanone 6-METHOXY-INDAN-1-ONE 6-Methoxyindane-1-one NSC 338231
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- 1.3 CAS No.
- 13623-25-1
- 1.4 CID
- 334036
- 1.5 EINECS(EC#)
- 603-948-9
- 1.6 Molecular Formula
- C10H10O2 (isomer)
- 1.7 Inchi
- InChI=1S/C10H10O2/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
- 1.8 InChIkey
- UJGDLLGKMWVCPT-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- COC1=CC2=C(CCC2=O)C=C1
- 1.10 Isomers Smiles
- COC1=CC2=C(CCC2=O)C=C1
2. Properties
- 2.1 Density
- 1.166
- 2.1 Melting point
- 107-111℃
- 2.1 Boiling point
- 291.7 °C at 760 mmHg
- 2.1 Refractive index
- 1.564
- 2.1 Flash Point
- 137.4 °C
- 2.1 Precise Quality
- 162.06800
- 2.1 PSA
- 26.30000
- 2.1 logP
- 1.82410
- 2.1 Appearance
- White crystal
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- white to light yellow crystal powder
- 2.4 Color/Form
- White to Yellow Solid
- 2.5 StorageTemp
- Refrigerator
3. Use and Manufacturing
- 3.1 Purification Methods
- Crystallise it from MeOH, then sublime it at high vacuum. [Beilstein 8 IV 894.] 6-Methoxy-1H-indanoneSupplier
- 3.2 Usage
- Indanone derivative as a1-adrenoceptor antagonist.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- S36/37
- 4.1 WGK Germany
- 3
5. 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
6. Synthesis Route
13623-25-1Total: 14 Synthesis Route
8. Other Information
- 8.0 BRN
- 1238602
- 8.1 Chemical Properties
- white to light yellow crystal powder
- 8.2 Uses
- Indanone derivative as a1-adrenoceptor antagonist.
- 8.3 Uses
- Indanone derivative as α1-adrenoceptor antagonist.
- 8.4 Purification Methods
- Crystallise it from MeOH, then sublime it at high vacuum. [Beilstein 8 IV 894.]
9. Computational chemical data
- Molecular Weight: 162.188g/mol
- Molecular Formula: C10H10O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.6
- Exact Mass: 162.068079557
- Monoisotopic Mass: 162.068079557
- Complexity: 188
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 12
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeKyLCOoAABAAAQAABAAAIAACAAAAAACAAAAA==
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