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1215071-19-4 molecular structure
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3,3-difluorocyclobutyl benzoate

ChemBase ID: 65101
Molecular Formular: C11H10F2O2
Molecular Mass: 212.1927064
Monoisotopic Mass: 212.064886
SMILES and InChIs

SMILES:
C1(CC(C1)OC(=O)c1ccccc1)(F)F
Canonical SMILES:
O=C(c1ccccc1)OC1CC(C1)(F)F
InChI:
InChI=1S/C11H10F2O2/c12-11(13)6-9(7-11)15-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
MHWHRWBARKVNBB-UHFFFAOYSA-N

Cite this record

CBID:65101 http://www.chembase.cn/molecule-65101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-difluorocyclobutyl benzoate
IUPAC Traditional name
3,3-difluorocyclobutyl benzoate
Synonyms
3,3-Difluorocyclobutyl benzoate
CAS Number
1215071-19-4
MDL Number
MFCD16039588
PubChem SID
162030840
PubChem CID
46839963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46839963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1062138  LogD (pH = 7.4) 3.1062138 
Log P 3.1062138  Molar Refractivity 49.3561 cm3
Polarizability 19.066298 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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