3-Formyl-6-methylchromone
Basic information
- CAS
42059-81-4- Standard SMILES
Cc1ccc2occ(C=O)c(=O)c2c1- InChIKey
GBWMIOYSMWCYIZ-UHFFFAOYSA-N- Molecular formula
- C11H8O3
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.04734411
Names & identifiers
- Preferred name
- 3-Formyl-6-methylchromone
- IUPAC
- 6-methyl-4-oxochromene-3-carbaldehyde
- English name
- 3-Formyl-6-methylchromone
- Molecular formula
- C11H8O3
- Molecular weight
- 188.18
Names & synonyms
3-Formyl-6-methylchromone42059-81-46-methyl-4-oxochromene-3-carbaldehydeDTXSID30350964RefChem:502070DTXCID00302031811-073-06-methyl-4-oxo-4H-chromene-3-carbaldehydeMFCD001389436-Methylchromone-3-carboxaldehydeSCHEMBL9110986-Methyl-4-oxo-4H-1-benzopyran-3-carbaldehyde
Show more names
IFLAB-BB F2121-00356-Methyl-3-formyl chromone3-Formyl-6-methylchromone,97%3-Formyl-6-methoxy-4-chromanone6-methyl-4-oxo-3-chromenecarboxaldehyde4-keto-6-methyl-chromene-3-carbaldehyde
3-Formyl-6-methylchromone, 97%6-Methyl-4-oxo-4H-1-benzopyran-3-carboxaldehydeSTK399814F2121-0035UPCMLD0ENAT5342286:0016-methyl-4-oxo-chromene-3-carbaldehydeCS-0072302F1005
Database identifiers
- CAS
42059-81-4- PubChem CID
- 688709
- DTXSID
DTXSID30350964- EC Number
- 811-073-0
- Nikkaji
- J757.163A
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 293
Physicochemical properties
- Melting point
- 172 · 172-173 °C (lit.)
- Boiling point
- 335.1 · 335.1±42.0 °C(Predicted)
- Density
- 1.47 g/cm3 · 1.47 g/cm3
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- color
- White to Yellow to Green
- λmax
- 308 nm · 308nm(Dioxane)(lit.)
- InChI
- InChI=1S/C11H8O3/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-6H,1H3
- InChIKey
- GBWMIOYSMWCYIZ-UHFFFAOYSA-N
- SMILES
- C1OC2=CC=C(C)C=C2C(=O)C=1C=O
- CAS DataBase Reference
- 42059 · 42059-81-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Formyl-6-methylchromone may be used in the preparation of series of Schiff′s bases, via reaction with aromatic sulfonamides, such as sulfanilamide, homosulfanilamide, 4-aminoethyl-benzenesulfonamide, a pyrimidinyl-substituted sulfanilamide derivative, sulfaguanidine and 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide. It may be used in the preparation of Schiff base, which undergoes addition reaction with diethyl phosphite to afford bis[(1,2,4,3-triazaphospholyl)(chromonyl)aminomethylphosphonate] derivative and bis[(1,2,4,3-triazaphospholyl)(chromonyl)phosphorylamino-methylphosphonate] derivative.
General Description3-Formyl-6-methylchromone is a 3-formyl-substituted chromone. The combustion calorimetric estimation of the enthalpy of combustion of 3-formyl-6-methylchromone has been reported. Its anti-proliferative action on the MDR human colon cancer and mouse lymphoma has been investigated.
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Compound notes
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