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1260007-55-3 molecular structure
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5-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 71224
Molecular Formular: C10H8BrFO
Molecular Mass: 243.0723232
Monoisotopic Mass: 241.9742551
SMILES and InChIs

SMILES:
C1(=O)CCCc2c(c(ccc12)F)Br
Canonical SMILES:
O=C1CCCc2c1ccc(c2Br)F
InChI:
InChI=1S/C10H8BrFO/c11-10-7-2-1-3-9(13)6(7)4-5-8(10)12/h4-5H,1-3H2
InChIKey:
IYENTJQOLSXUQB-UHFFFAOYSA-N

Cite this record

CBID:71224 http://www.chembase.cn/molecule-71224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
5-bromo-6-fluoro-3,4-dihydro-2H-naphthalen-1-one
Synonyms
5-Bromo-6-fluoro-3,4-dihydronaphthalen-1(2H)-one
CAS Number
1260007-55-3
PubChem SID
162036819
PubChem CID
71299217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076818 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.623652  H Acceptors
H Donor LogD (pH = 5.5) 3.1925793 
LogD (pH = 7.4) 3.1925793  Log P 3.1925793 
Molar Refractivity 52.1659 cm3 Polarizability 19.617424 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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