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445018-80-4 molecular structure
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4-fluoro-3-propylbenzoic acid

ChemBase ID: 289929
Molecular Formular: C10H11FO2
Molecular Mass: 182.1915432
Monoisotopic Mass: 182.07430781
SMILES and InChIs

SMILES:
O=C(O)c1ccc(F)c(CCC)c1
Canonical SMILES:
CCCc1cc(ccc1F)C(=O)O
InChI:
InChI=1S/C10H11FO2/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h4-6H,2-3H2,1H3,(H,12,13)
InChIKey:
CWGCZLDQVNFBMO-UHFFFAOYSA-N

Cite this record

CBID:289929 http://www.chembase.cn/molecule-289929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-propylbenzoic acid
IUPAC Traditional name
4-fluoro-3-propylbenzoic acid
Synonyms
4-Fluoro-3-propylbenzoic acid
CAS Number
445018-80-4
PubChem SID
180675460
PubChem CID
11745258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227135 Please log in.
Data Source Data ID
PubChem 11745258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2179832  H Acceptors
H Donor LogD (pH = 5.5) 1.8744084 
LogD (pH = 7.4) 0.15494929  Log P 3.1760893 
Molar Refractivity 47.7738 cm3 Polarizability 17.800571 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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