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61362-78-5 molecular structure
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8-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 71037
Molecular Formular: C11H11BrO2
Molecular Mass: 255.10784
Monoisotopic Mass: 253.99424159
SMILES and InChIs

SMILES:
c12c(c(ccc2CCCC1=O)OC)Br
Canonical SMILES:
COc1ccc2c(c1Br)C(=O)CCC2
InChI:
InChI=1S/C11H11BrO2/c1-14-9-6-5-7-3-2-4-8(13)10(7)11(9)12/h5-6H,2-4H2,1H3
InChIKey:
LKQNUNKQQFTEDQ-UHFFFAOYSA-N

Cite this record

CBID:71037 http://www.chembase.cn/molecule-71037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
8-bromo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
Synonyms
8-Bromo-7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-one
8-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
CAS Number
61362-78-5
MDL Number
MFCD18208498
PubChem SID
162036743
PubChem CID
13777917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13777917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14439  H Acceptors
H Donor LogD (pH = 5.5) 2.892206 
LogD (pH = 7.4) 2.892206  Log P 2.892206 
Molar Refractivity 58.4127 cm3 Polarizability 22.357615 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
92 - 94 °C expand Show data source
92-94°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
>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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