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66361-67-9 molecular structure
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6-bromo-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 68157
Molecular Formular: C10H9BrO
Molecular Mass: 225.08186
Monoisotopic Mass: 223.98367691
SMILES and InChIs

SMILES:
C1(=O)CCCc2cc(ccc12)Br
Canonical SMILES:
Brc1ccc2c(c1)CCCC2=O
InChI:
InChI=1S/C10H9BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
InChIKey:
OSDHOOBPMBLALZ-UHFFFAOYSA-N

Cite this record

CBID:68157 http://www.chembase.cn/molecule-68157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
6-bromo-3,4-dihydro-2H-naphthalen-1-one
Synonyms
6-Bromotetral-1-one
6-Bromo-3,4-dihydro-2H-naphthalen-1-one
6-Bromo-1-tetralone
6-Bromo-3,4-dihydronaphthalen-1(2H)-one
6-溴-1-四氢萘酮
CAS Number
66361-67-9
MDL Number
MFCD04114378
PubChem SID
162033889
PubChem CID
10105069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10105069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.65595  H Acceptors
H Donor LogD (pH = 5.5) 3.0498774 
LogD (pH = 7.4) 3.0498774  Log P 3.0498774 
Molar Refractivity 51.9495 cm3 Polarizability 19.78845 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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