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349128-58-1 molecular structure
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2-fluoro-N-hexylbenzamide

ChemBase ID: 300409
Molecular Formular: C13H18FNO
Molecular Mass: 223.2865232
Monoisotopic Mass: 223.13724242
SMILES and InChIs

SMILES:
CCCCCCNC(=O)c1ccccc1F
Canonical SMILES:
CCCCCCNC(=O)c1ccccc1F
InChI:
InChI=1S/C13H18FNO/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChIKey:
ZJHXEIONJGUANU-UHFFFAOYSA-N

Cite this record

CBID:300409 http://www.chembase.cn/molecule-300409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-N-hexylbenzamide
IUPAC Traditional name
2-fluoro-N-hexylbenzamide
Synonyms
2-Fluoro-N-n-hexylbenzamide
CAS Number
349128-58-1
MDL Number
MFCD00578399

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.266687  H Acceptors
H Donor LogD (pH = 5.5) 3.4033005 
LogD (pH = 7.4) 3.4033  Log P 3.4033005 
Molar Refractivity 63.3251 cm3 Polarizability 23.866217 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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