3-Cyano-6,8-dibromo-4-methylcoumarin
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Basic information
- CAS
262590-95-4- Standard SMILES
Cc1c(C#N)c(=O)oc2c(Br)cc(Br)cc12- InChIKey
GSOMUTAKSGLHCF-UHFFFAOYSA-N- Molecular formula
- C11H5Br2NO2
- Average molar mass
- 342.97 g/mol
- Monoisotopic mass
- 340.8687
Names & identifiers
- Preferred name
- 3-Cyano-6,8-dibromo-4-methylcoumarin
- IUPAC
- 6,8-dibromo-4-methyl-2-oxochromene-3-carbonitrile
- English name
- 3-CYANO-6,8-DIBROMO-4-METHYLCOUMARIN
- Molecular formula
- C11H5Br2NO2
- Molecular weight
- 342.97
Names & synonyms
262590-95-43-CYANO-6,8-DIBROMO-4-METHYLCOUMARIN6,8-dibromo-4-methyl-2-oxochromene-3-carbonitrile6,8-dibromo-4-methyl-2-oxo-2H-chromene-3-carbonitrile2H-1-Benzopyran-3-carbonitrile,6,8-dibromo-4-methyl-2-oxo-SCHEMBL3080235DTXSID80350999ST503088973-Cyano-6,8-dibromo-4-methylcoumarin, AldrichCPR6,8-Dibromo-4-methyl-2-oxo-2H-1-benzopyran-3-carbonitrile2H-1-Benzopyran-3-carbonitrile, 6,8-dibromo-4-methyl-2-oxo-
Database identifiers
- CAS
262590-95-4- PubChem CID
- 688940
- DTXSID
DTXSID80350999
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- form
- solid
- InChI
- 1S/C11H5Br2NO2/c1-5-7-2-6(12)3-9(13)10(7)16-11(15)8(5)4-14/h2-3H,1H3
- InChIKey
- GSOMUTAKSGLHCF-UHFFFAOYSA-N
- SMILES
- CC1=C(C#N)C(=O)Oc2c(Br)cc(Br)cc12
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
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Compound notes
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