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2199-83-9 molecular structure
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6-bromo-3-butanoyl-2H-chromen-2-one

ChemBase ID: 296001
Molecular Formular: C13H11BrO3
Molecular Mass: 295.12864
Monoisotopic Mass: 293.98915621
SMILES and InChIs

SMILES:
Brc1cc2cc(c(=O)oc2cc1)C(=O)CCC
Canonical SMILES:
CCCC(=O)c1cc2cc(Br)ccc2oc1=O
InChI:
InChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
InChIKey:
RDBKKAPCFCJFND-UHFFFAOYSA-N

Cite this record

CBID:296001 http://www.chembase.cn/molecule-296001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-butanoyl-2H-chromen-2-one
IUPAC Traditional name
6-bromo-3-butanoylchromen-2-one
Synonyms
6-Bromo-3-butyryl-2H-chromen-2-one
6-Bromo-3-butyrylcoumarin
6-溴-3-丁酰基香豆素
CAS Number
2199-83-9
MDL Number
MFCD00052894
PubChem SID
180681532
PubChem CID
2799663

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2799663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.611004  H Acceptors
H Donor LogD (pH = 5.5) 3.6140854 
LogD (pH = 7.4) 3.6140854  Log P 3.6140854 
Molar Refractivity 68.0247 cm3 Polarizability 25.967535 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-165°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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