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MFCD00142919 molecular structure
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2-fluoro-4-(pentyloxy)benzoic acid

ChemBase ID: 100077
Molecular Formular: C12H15FO3
Molecular Mass: 226.2441032
Monoisotopic Mass: 226.10052256
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)C(=O)O)F)CCCCC
Canonical SMILES:
CCCCCOc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C12H15FO3/c1-2-3-4-7-16-9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKey:
HDWVTRAEBOSRSY-UHFFFAOYSA-N

Cite this record

CBID:100077 http://www.chembase.cn/molecule-100077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(pentyloxy)benzoic acid
IUPAC Traditional name
2-fluoro-4-(pentyloxy)benzoic acid
Synonyms
2-Fluoro-4-pentyloxybenzoic acid 97%
MDL Number
MFCD00142919
PubChem SID
162086898
PubChem CID
2774677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8228 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.611662  H Acceptors
H Donor LogD (pH = 5.5) 1.5002203 
LogD (pH = 7.4) 0.04539271  Log P 3.3843272 
Molar Refractivity 58.4684 cm3 Polarizability 22.25165 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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