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29419-14-5 molecular structure
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6-fluoro-1,2,3,4-tetrahydronaphthalen-2-one

ChemBase ID: 287225
Molecular Formular: C10H9FO
Molecular Mass: 164.1762632
Monoisotopic Mass: 164.06374313
SMILES and InChIs

SMILES:
O=C1Cc2c(cc(F)cc2)CC1
Canonical SMILES:
O=C1CCc2c(C1)ccc(c2)F
InChI:
InChI=1S/C10H9FO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2
InChIKey:
QMXOEISLPMFMBQ-UHFFFAOYSA-N

Cite this record

CBID:287225 http://www.chembase.cn/molecule-287225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-1,2,3,4-tetrahydronaphthalen-2-one
IUPAC Traditional name
6-fluoro-3,4-dihydro-1H-naphthalen-2-one
Synonyms
6-Fluoro-3,4-dihydronaphthalen-2(1H)-one
6-FLUORO-2-TETRALONE
CAS Number
29419-14-5
MDL Number
MFCD02684435
PubChem SID
180672756
PubChem CID
5044385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5044385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.139149  H Acceptors
H Donor LogD (pH = 5.5) 2.3889842 
LogD (pH = 7.4) 2.3889842  Log P 2.3889842 
Molar Refractivity 44.398 cm3 Polarizability 16.696316 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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