3-Acetyl-4-hydroxy-2H-chromen-2-one

HCID 54677403CAS 2555-37-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1c(O)c2ccccc2oc1=O
InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Molecular formula: C11H8O4
Average molar mass: 204.18 g/mol
Monoisotopic mass: 204.04225873

Names & identifiers

Preferred name: 3-Acetyl-4-hydroxy-2H-chromen-2-one
IUPAC: 3-acetyl-4-hydroxychromen-2-one
English name: 3-acetyl-4-hydroxy-2-benzopyrone
Molecular formula: C11H8O4
Molecular weight: 204.18

Names & synonyms

3-Acetyl-4-hydroxy-2H-chromen-2-one2555-37-53-Acetyl-4-hydroxy-2-benzopyrone3-acetyl-4-hydroxycoumarin3-acetyl-4-hydroxychromen-2-one3-acetyl-4-hydroxy-2H-1-Benzopyran-2-one2H-1-benzopyran-2-one, 3-acetyl-4-hydroxy-MFCD001381333-acetyl-4-hydroxy-chromen-2-oneNSC1184043DSV8PKL9CHEMBL2048083

Show more names

3-acetyl-2-hydroxy-chromone3-acetyl-2-hydroxychromen-4-one3-ethanoyl-2-hydroxy-chromen-4-one

NSC-118403-Acetyl-4-hydroxy-2H-1-benzopyran-2-one; NSC 11840; 4-Hydroxy-3-acetylcoumarin; 3-Acetyl-4-hydroxy-2H-chromen-2-oneEINECS 219-866-8NSC 11840acetyl hydroxy chromoneUNII-43DSV8PKL9SCHEMBL3527681SCHEMBL30933370

Database identifiers

CAS: 2555-37-5
PubChem CID: 54677403
DTXSID: DTXSID90180244
ChEMBL: CHEMBL2048083
UNII: 43DSV8PKL9
EC Number: 219-866-8
Nikkaji: J192.054E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 342

Physicochemical properties

storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
FDA UNII: 43 DSV8PKL9 · 43DSV8PKL9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
HazardClass: IRRITANT

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501

Chemistry & industry

Applications

Uses3-Acetyl-4-hydroxycoumarin is a useful reagent in synthesis of amino derivatives of 4-hydroxycoumarins as novel antioxidant, antibacterial and antifungal agents.