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132095-53-5 molecular structure
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5-bromo-1,2,3,4-tetrahydronaphthalen-2-one

ChemBase ID: 812732
Molecular Formular: C10H9BrO
Molecular Mass: 225.08186
Monoisotopic Mass: 223.98367691
SMILES and InChIs

SMILES:
C1(=O)CCc2c(C1)cccc2Br
Canonical SMILES:
O=C1CCc2c(C1)cccc2Br
InChI:
InChI=1S/C10H9BrO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-3H,4-6H2
InChIKey:
DDVQSZNNPLLKCW-UHFFFAOYSA-N

Cite this record

CBID:812732 http://www.chembase.cn/molecule-812732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2,3,4-tetrahydronaphthalen-2-one
IUPAC Traditional name
5-bromo-3,4-dihydro-1H-naphthalen-2-one
Synonyms
5-BROMO-2-TETRALONE
CAS Number
132095-53-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33260 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33260 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.052938  H Acceptors
H Donor LogD (pH = 5.5) 3.015035 
LogD (pH = 7.4) 3.015035  Log P 3.015035 
Molar Refractivity 51.8044 cm3 Polarizability 19.80639 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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