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727-49-1 molecular structure
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heptafluoronaphthalen-2-ol

ChemBase ID: 97417
Molecular Formular: C10HF7O
Molecular Mass: 270.1031624
Monoisotopic Mass: 269.99156219
SMILES and InChIs

SMILES:
Oc1c(c2c(c(c(c(c2c(c1F)F)F)F)F)F)F
Canonical SMILES:
Fc1c(O)c(F)c(c2c1c(F)c(c(c2F)F)F)F
InChI:
InChI=1S/C10HF7O/c11-3-1-2(4(12)8(16)7(3)15)6(14)10(18)9(17)5(1)13/h18H
InChIKey:
RWEQEWKAJFTONV-UHFFFAOYSA-N

Cite this record

CBID:97417 http://www.chembase.cn/molecule-97417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptafluoronaphthalen-2-ol
IUPAC Traditional name
heptafluoronaphthalen-2-ol
Synonyms
Heptafluoro-2-naphthol 97%
CAS Number
727-49-1
MDL Number
MFCD00143689
PubChem SID
162084024
PubChem CID
2724940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2724940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.29947  H Acceptors
H Donor LogD (pH = 5.5) 3.594855 
LogD (pH = 7.4) 2.5801833  Log P 3.6580708 
Molar Refractivity 46.0039 cm3 Polarizability 17.154423 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
120°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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