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610758-58-2 molecular structure
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3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

ChemBase ID: 191931
Molecular Formular: C16H11BrO3
Molecular Mass: 331.16074
Monoisotopic Mass: 329.98915621
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
InChI:
InChI=1S/C16H11BrO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3
InChIKey:
XXHWHHKTAAYCHI-UHFFFAOYSA-N

Cite this record

CBID:191931 http://www.chembase.cn/molecule-191931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
IUPAC Traditional name
3-(4-bromophenyl)-7-hydroxy-2-methylchromen-4-one
Synonyms
3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
CAS Number
610758-58-2
MDL Number
MFCD01547600
PubChem SID
164247841
PubChem CID
5408502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5408502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4695663  H Acceptors
H Donor LogD (pH = 5.5) 3.9609032 
LogD (pH = 7.4) 3.0512147  Log P 4.0048285 
Molar Refractivity 81.163 cm3 Polarizability 30.468714 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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