8-ACETYL DIMETHOXYCOUMARIN
- Iupac Name：3-acetylchromen-2-one
- CAS No.: 3949-36-8
- Molecular Weight：188.182
- Modify Date.: 2022-11-29 11:49
- Introduction:
YELLOW CRYSTALLINE POWDER
3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.
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1. Names and Identifiers
- 1.1 Name
- 8-ACETYL DIMETHOXYCOUMARIN
- 1.2 Synonyms
2H-1-Benzopyran-2-one, 3-acetyl- 3-Acetyl-2H-1-benzopyran-2-one 3-Acetyl-2H-chromen-2-one 3-Acetylbenzopyran-2-one 3-Acetyl-chromen-2-one 3-Acetylchromen-2-one 3-ACETYLCOUMARIN 3-Acetylcoumarine Coumarin, 3-acetyl- NSC 31678
- 1.3 CAS No.
- 3949-36-8
- 1.4 CID
- 77553
- 1.5 EINECS(EC#)
- 223-541-6
- 1.6 Molecular Formula
- C11H8O3 (isomer)
- 1.7 Inchi
- InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
- 1.8 InChkey
- CSPIFKKOBWYOEX-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)C1=CC2=CC=CC=C2OC1=O
- 1.10 Isomers Smiles
- CC(=O)C1=CC2=CC=CC=C2OC1=O
2. Properties
- 2.1 Density
- 1.285
- 2.1 Melting point
- 120-125℃
- 2.1 Boiling point
- 391.6°Cat760mmHg
- 2.1 Refractive index
- 1.583
- 2.1 Flash Point
- 179°C
- 2.1 Precise Quality
- 188.04700
- 2.1 PSA
- 47.28000
- 2.1 logP
- 1.99560
- 2.1 Solubility
- 微溶 (1.3 g/L) (25 oC),
- 2.2 Λmax
- 302nm(EtOH)(lit.)
- 2.3 Appearance
- yellow crystalline powder
- 2.4 Storage
- Ambient temperatures.
- 2.5 Chemical Properties
- YELLOW CRYSTALLINE POWDER 8-ACETYL DIMETHOXYCOUMARINSupplier
- 2.6 Color/Form
- Powder
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R36/37/38
- 3.1 Safety Statements
- S24/25
- 3.1 WGK Germany
- 3
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
6. Synthesis Route
3949-36-8Total: 1 Synthesis Route
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Literatures:
Aider, Nadia; Smuszkiewicz, Agata; Perez-Mayoral, Elena; Soriano, Elena; Martin-Aranda, Rosa M.; Halliche, Djamila; Menad, Saliha Catalysis Today, 2014 , vol. 227, p. 215 - 222
Yield: ~0%
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7. Other Information
- 7.0 Collision Cross Section
- 131.6 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
- 7.1 Mesh Entry Terms
- 3-acetylcoumarin
8. Computational chemical data
- Molecular Weight: 188.182g/mol
- Molecular Formula: C11H8O3
- Compound Is Canonicalized: True
- XLogP3-AA: 1.8
- Exact Mass: 188.047344113
- Monoisotopic Mass: 188.047344113
- Complexity: 304
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 14
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAAyDoAABACIAqDSCAACCAAgIAAIiAEGCMgMJjaMMRqCOiCk4BEIqYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
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