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151157-48-1 molecular structure
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1-(2-fluorophenyl)cyclobutane-1-carboxylic acid

ChemBase ID: 97849
Molecular Formular: C11H11FO2
Molecular Mass: 194.2022432
Monoisotopic Mass: 194.07430781
SMILES and InChIs

SMILES:
Fc1ccccc1C1(C(=O)O)CCC1
Canonical SMILES:
OC(=O)C1(CCC1)c1ccccc1F
InChI:
InChI=1S/C11H11FO2/c12-9-5-2-1-4-8(9)11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey:
SUVDKDZUAMNVGY-UHFFFAOYSA-N

Cite this record

CBID:97849 http://www.chembase.cn/molecule-97849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)cyclobutane-1-carboxylic acid
IUPAC Traditional name
1-(2-fluorophenyl)cyclobutane-1-carboxylic acid
Synonyms
1-Carboxy-1-(2-fluorophenyl)cyclobutane
1-(2-Fluorophenyl)cyclobutane-1-carboxylic acid
1-(2-FLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID
CAS Number
151157-48-1
PubChem SID
162084378
PubChem CID
22722124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22722124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9484837  H Acceptors
H Donor LogD (pH = 5.5) 1.274539 
LogD (pH = 7.4) -0.35432956  Log P 2.8335395 
Molar Refractivity 49.4563 cm3 Polarizability 19.013664 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
Harmful/Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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