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49660-57-3 molecular structure
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6-bromo-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 67808
Molecular Formular: C9H7BrO2
Molecular Mass: 227.05468
Monoisotopic Mass: 225.96294146
SMILES and InChIs

SMILES:
C1CC(=O)c2cc(ccc2O1)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CCO2
InChI:
InChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey:
PFLPVOXSUCCZDH-UHFFFAOYSA-N

Cite this record

CBID:67808 http://www.chembase.cn/molecule-67808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
6-bromo-2,3-dihydro-1-benzopyran-4-one
Synonyms
6-Bromochroman-4-one
6-Bromo-2,3-dihydro-4H-chromen-4-one
6-Bromo-4-chromanone
6-bromo-2,3-dihydro-4H-chromen-4-one
CAS Number
49660-57-3
MDL Number
MFCD00546803
PubChem SID
162033543
PubChem CID
4197451

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.285826  H Acceptors
H Donor LogD (pH = 5.5) 2.0803165 
LogD (pH = 7.4) 2.0803163  Log P 2.0803165 
Molar Refractivity 48.6871 cm3 Polarizability 18.729172 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73 - 75°C expand Show data source
77-83 °C expand Show data source
Hydrophobicity(logP)
2.622 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732788 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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