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62015-79-6 molecular structure
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2-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 51497
Molecular Formular: C10H9BrO2
Molecular Mass: 241.08126
Monoisotopic Mass: 239.97859153
SMILES and InChIs

SMILES:
c12C(=O)C(Cc1ccc(c2)OC)Br
Canonical SMILES:
COc1ccc2c(c1)C(=O)C(C2)Br
InChI:
InChI=1S/C10H9BrO2/c1-13-7-3-2-6-4-9(11)10(12)8(6)5-7/h2-3,5,9H,4H2,1H3
InChIKey:
VTTUAPDDJQOXBO-UHFFFAOYSA-N

Cite this record

CBID:51497 http://www.chembase.cn/molecule-51497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
2-bromo-6-methoxy-2,3-dihydroinden-1-one
Synonyms
2-Bromo-6-methoxy-1-indanone
CAS Number
62015-79-6
MDL Number
MFCD02258470
PubChem SID
162056260
PubChem CID
11096748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11096748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.415165  H Acceptors
H Donor LogD (pH = 5.5) 2.3479059 
LogD (pH = 7.4) 2.3479059  Log P 2.3479059 
Molar Refractivity 53.7156 cm3 Polarizability 20.4485 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
62 - 63 °C expand Show data source
62-63°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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