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82302-27-0 molecular structure
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8-chloro-1,2,3,4-tetrahydronaphthalen-2-one

ChemBase ID: 285153
Molecular Formular: C10H9ClO
Molecular Mass: 180.63086
Monoisotopic Mass: 180.03419259
SMILES and InChIs

SMILES:
c12CC(=O)CCc1cccc2Cl
Canonical SMILES:
O=C1CCc2c(C1)c(Cl)ccc2
InChI:
InChI=1S/C10H9ClO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-3H,4-6H2
InChIKey:
ZBLPUKDWONQIMX-UHFFFAOYSA-N

Cite this record

CBID:285153 http://www.chembase.cn/molecule-285153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloro-1,2,3,4-tetrahydronaphthalen-2-one
IUPAC Traditional name
8-chloro-3,4-dihydro-1H-naphthalen-2-one
Synonyms
8-chloro-1,2,3,4-tetrahydronaphthalen-2-one
8-CHLORO-2-TETRALONE
CAS Number
82302-27-0
MDL Number
MFCD04038576
PubChem SID
180670684
PubChem CID
4623269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4623269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.354103  H Acceptors
H Donor LogD (pH = 5.5) 2.850327 
LogD (pH = 7.4) 2.850327  Log P 2.850327 
Molar Refractivity 48.9864 cm3 Polarizability 18.898735 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.308 expand Show data source
Purity
95% expand Show data source
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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