3-Bromo-7-hydroxy-4-methylchromen-2-one

HCID 5337545

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Basic information

CAS: 55977-10-1
Standard SMILES: Cc1c(Br)c(=O)oc2cc(O)ccc12
InChIKey: FVTBEDLKPPVXNH-UHFFFAOYSA-N
Molecular formula: C10H7BrO3
Average molar mass: 255.06 g/mol
Monoisotopic mass: 253.95785618

Names & identifiers

Preferred name: 3-Bromo-7-hydroxy-4-methylchromen-2-one
IUPAC: 3-bromo-7-hydroxy-4-methylchromen-2-one
English name: 3-bromo-7-hydroxy-4-methyl-2H-chromen-2-one
Molecular formula: C10H7BrO3
Molecular weight: 255.06

Names & synonyms

3-bromo-7-hydroxy-4-methylchromen-2-one55977-10-1DTXSID50416697RefChem:1067433DTXCID203675463-bromo-7-hydroxy-4-methyl-2H-chromen-2-oneMFCD00510041C10H7BrO3NSC167576CBMicro_047822Oprea1_761419SCHEMBL2553278

Show more names

3-bromo-7-hydroxy-4-methyl-1-benzopyran-2-one3-BROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE, 95+%

2H-1-Benzopyran-2-one, 3-bromo-7-hydroxy-4-methyl-FVTBEDLKPPVXNH-UHFVTBEDLKPPVXNH-UHFFFAOYSA-NSBB101538STK925268AKOS002329114DS-0223NSC-167576

Database identifiers

CAS: 55977-10-1
PubChem CID: 5337545
DTXSID: DTXSID50416697
Nikkaji: J2.389.306A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 298

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Preparation methods · 1 item

PreparationSynthesis of 3-bromo-7-hydroxy-4-methyl-2H-chromen-2-one: 4-Methyl-7-hydroxy coumarin was added to acetic acid and stirred for 40 min. Potassium bromate was added to the reaction mixture stirred for 90 min to dissolve completely. Potassium bromide was charged and further stirred for 2 h. The reaction mixture was poured into cold water and stirred for half an hour, filtered and washed with water and recrystallized using ethanol.