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24484-22-8 molecular structure
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5-(4-fluorophenyl)pentanoic acid

ChemBase ID: 10313
Molecular Formular: C11H13FO2
Molecular Mass: 196.2181232
Monoisotopic Mass: 196.08995788
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCCCC(=O)O)F
Canonical SMILES:
OC(=O)CCCCc1ccc(cc1)F
InChI:
InChI=1S/C11H13FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
InChIKey:
BXEFPLJKYWEEAN-UHFFFAOYSA-N

Cite this record

CBID:10313 http://www.chembase.cn/molecule-10313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-fluorophenyl)pentanoic acid
IUPAC Traditional name
5-(4-fluorophenyl)pentanoic acid
Synonyms
5-(4-Fluorophenyl)valeric acid
5-(4-Fluorophenyl)pentanoic acid
5-(4-Fluorophenyl)valeric acid
5-(4-Fluorophenyl)valeric acid
5-(4-Fluorophenyl)pentanoic acid
5-(4-氟苯基)戊酸
CAS Number
24484-22-8
MDL Number
MFCD00800242
Beilstein Number
7918899
PubChem SID
160973620
24882943
PubChem CID
2734670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.363865  H Acceptors
H Donor LogD (pH = 5.5) 1.9223825 
LogD (pH = 7.4) 0.17180984  Log P 3.087402 
Molar Refractivity 51.385 cm3 Polarizability 19.6568 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-75°C expand Show data source
73-75°C expand Show data source
75-77°C expand Show data source
75-79 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5(CH2)4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638471 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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