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164236017 molecular structure
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1-(tert-butoxy)-3,5-difluorobenzene

ChemBase ID: 180107
Molecular Formular: C10H12F2O
Molecular Mass: 186.1984864
Monoisotopic Mass: 186.08562144
SMILES and InChIs

SMILES:
O(C(C)(C)C)c1cc(cc(c1)F)F
Canonical SMILES:
CC(Oc1cc(F)cc(c1)F)(C)C
InChI:
InChI=1S/C10H12F2O/c1-10(2,3)13-9-5-7(11)4-8(12)6-9/h4-6H,1-3H3
InChIKey:
NNLSBXRITUAKSD-UHFFFAOYSA-N

Cite this record

CBID:180107 http://www.chembase.cn/molecule-180107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(tert-butoxy)-3,5-difluorobenzene
IUPAC Traditional name
1-(tert-butoxy)-3,5-difluorobenzene
Synonyms
3,5-Difluorophenyl tert-butyl ether
PubChem SID
164236017
PubChem CID
53484259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 53484259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.154938  LogD (pH = 7.4) 3.154938 
Log P 3.154938  Molar Refractivity 46.7596 cm3
Polarizability 17.748478 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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