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86-44-2 molecular structure
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3-benzyl-7-hydroxy-4-methyl-2H-chromen-2-one

ChemBase ID: 59805
Molecular Formular: C17H14O3
Molecular Mass: 266.29126
Monoisotopic Mass: 266.09429431
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)O)Cc1ccccc1
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
InChI:
InChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3
InChIKey:
IDFOCEQDKOOOER-UHFFFAOYSA-N

Cite this record

CBID:59805 http://www.chembase.cn/molecule-59805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-7-hydroxy-4-methyl-2H-chromen-2-one
IUPAC Traditional name
3-benzyl-7-hydroxy-4-methylchromen-2-one
Synonyms
3-Benzyl-7-hydroxy-4-methyl-2H-chromen-2-one
3-Benzyl-7-hydroxy-4-methylcoumarin
CAS Number
86-44-2
MDL Number
MFCD00047643
PubChem SID
162064568
PubChem CID
5338538

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.771334  H Acceptors
H Donor LogD (pH = 5.5) 3.7508078 
LogD (pH = 7.4) 3.6003797  Log P 3.753112 
Molar Refractivity 76.8646 cm3 Polarizability 29.578388 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
232-234°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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