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MFCD00142917 molecular structure
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2-fluoro-4-(nonyloxy)benzoic acid

ChemBase ID: 100075
Molecular Formular: C16H23FO3
Molecular Mass: 282.3504232
Monoisotopic Mass: 282.16312282
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(cc1)OCCCCCCCCC)F
Canonical SMILES:
CCCCCCCCCOc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C16H23FO3/c1-2-3-4-5-6-7-8-11-20-13-9-10-14(16(18)19)15(17)12-13/h9-10,12H,2-8,11H2,1H3,(H,18,19)
InChIKey:
PMJPJVHQCIEEHK-UHFFFAOYSA-N

Cite this record

CBID:100075 http://www.chembase.cn/molecule-100075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(nonyloxy)benzoic acid
IUPAC Traditional name
2-fluoro-4-(nonyloxy)benzoic acid
Synonyms
2-Fluoro-4-nonyloxybenzoic acid 97%
MDL Number
MFCD00142917
PubChem SID
162086922
PubChem CID
2774672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 10  Lipinski's Rule of Five false 
Acid pKa 3.611662  H Acceptors
H Donor LogD (pH = 5.5) 3.278495 
LogD (pH = 7.4) 1.8236674  Log P 5.162602 
Molar Refractivity 76.8724 cm3 Polarizability 29.576952 Å3
Polar Surface Area 46.53 Å2

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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