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374-88-9 molecular structure
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undecafluorocyclohexane-1-carboxylic acid

ChemBase ID: 9120
Molecular Formular: C7HF11O2
Molecular Mass: 326.0640752
Monoisotopic Mass: 325.98008969
SMILES and InChIs

SMILES:
C1(C(C(C(C(C1(F)F)(C(=O)O)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
OC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
InChI:
InChI=1S/C7HF11O2/c8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h(H,19,20)
InChIKey:
VTXSVMHCHVIRJR-UHFFFAOYSA-N

Cite this record

CBID:9120 http://www.chembase.cn/molecule-9120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
undecafluorocyclohexane-1-carboxylic acid
IUPAC Traditional name
undecafluorocyclohexane-1-carboxylic acid
Synonyms
Undecafluorocyclohexanecarboxylic acid
Perfluorocyclohexanecarboxylic acid
CAS Number
374-88-9
MDL Number
MFCD01075297
PubChem SID
160972427
PubChem CID
2776041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.21185084  H Acceptors
H Donor LogD (pH = 5.5) -0.05652327 
LogD (pH = 7.4) -0.059330832  Log P 3.4701009 
Molar Refractivity 33.7348 cm3 Polarizability 13.876373 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
168-170°C/742mm expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive 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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