Basic information
- CAS
3949-36-8- Standard SMILES
CC(=O)c1cc2ccccc2oc1=O- InChIKey
CSPIFKKOBWYOEX-UHFFFAOYSA-N- Molecular formula
- C11H8O3
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.04734412
Overview
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.
Names & identifiers
- Preferred name
- 3-Acetylcoumarin
- IUPAC
- 3-acetylchromen-2-one
- English name
- 8-Acetyl dimethoxycoumarin
- Molecular formula
- C11H8O3
- Molecular weight
- 188.18
Names & synonyms
3-Acetylcoumarin3949-36-83-Acetyl-2H-chromen-2-oneCoumarin, 3-acetyl-2H-1-Benzopyran-2-one, 3-acetyl-3-acetyl-2H-1-benzopyran-2-one3-acetylbenzopyran-2-oneID71XJ0D40CHEBI:137384NSC-31678DTXSID10192627RefChem:911115
Show more names
3-ACETYLCOUMAR3-Acetylcumarin3-Acetylcoumarine3-ACETYLCOUAMARINACETYLCOUMARIN, 3-TIMTEC-BB SBB008168RARECHEM AB KA K002
DTXCID50115118223-541-63-acetylchromen-2-one8-ACETYL DIMETHOXYCOUMARIN3-acetyl coumarinMFCD00006853Prestwick3_000891NSC 31678
Database identifiers
- CAS
3949-36-8- PubChem CID
- 77553
- DTXSID
DTXSID10192627- ChEMBL
CHEMBL149463- ChEBI
CHEBI:137384- UNII
- ID71XJ0D40
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
LogP1.5
Collision Cross Section
131.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
125.65 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 119 · 119-122 °C(lit.)
- Boiling point
- 263.17 °C · 263.17°C (rough estimate)
- Density
- 1.2124 · 1.2124 (rough estimate)
- refractive index
- 1.426 · 1.4260 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- White to Light yellow to Green
- λmax
- 302 nm · 302nm(EtOH)(lit.)
- BRN
- 143498 · 143498
- InChI
- 1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29322090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-Acetylcoumarin (Compound 4) has acaricidal activity against Tetranychus cinnabarinus[1].
General DescriptionFTIR and FT-Raman spectra of 3-acetylcoumarin has been reported. 3-Acetylcoumarin undergoes condensation with aryl aldehydes in chloroform in the presence of piperidine to yield coumarin derivatives containing 4-arylbut-3-en-2-one moiety.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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