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117169-31-0 molecular structure
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1-fluorocyclohexane-1-carboxylic acid

ChemBase ID: 95132
Molecular Formular: C7H11FO2
Molecular Mass: 146.1594432
Monoisotopic Mass: 146.07430781
SMILES and InChIs

SMILES:
O=C(C1(CCCCC1)F)O
Canonical SMILES:
OC(=O)C1(F)CCCCC1
InChI:
InChI=1S/C7H11FO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5H2,(H,9,10)
InChIKey:
KPHYQWGKSTZREA-UHFFFAOYSA-N

Cite this record

CBID:95132 http://www.chembase.cn/molecule-95132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluorocyclohexane-1-carboxylic acid
IUPAC Traditional name
1-fluorocyclohexane-1-carboxylic acid
Synonyms
1-Carboxy-1-fluorocyclohexane
1-Fluorocyclohexane-1-carboxylic acid
1-Fluorocylcohexanecarboxylic acid
CAS Number
117169-31-0
MDL Number
MFCD08751334
PubChem SID
162081782
PubChem CID
11094762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11094762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0018206  H Acceptors
H Donor LogD (pH = 5.5) 0.3701816 
LogD (pH = 7.4) -1.2801092  Log P 1.8779157 
Molar Refractivity 33.7078 cm3 Polarizability 13.225458 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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