Pentafluorobenzoic acid, propyl ester
PubChem CID
607060
Structure
Molecular Formula
Synonyms
- Pentafluorobenzoic acid, propyl ester
- Propyl pentafluorobenzoate
- SCHEMBL19795495
- QZYJMLLSDNHSOD-UHFFFAOYSA-N
- Propyl 2,3,4,5,6-pentafluorobenzoate #
Molecular Weight
254.15 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
propyl 2,3,4,5,6-pentafluorobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H7F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2-3H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QZYJMLLSDNHSOD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCOC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H7F5O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
254.15 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
254.03662027 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
254.03662027 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
259
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Standard non-polar
1110 , 1125 , 1128 , 1126 , 1134 , 1149 , 1162
Standard polar
1434 , 1460 , 1469 , 1419 , 1423 , 1426
NIST Number
372843
Library
Main library
Total Peaks
61
m/z Top Peak
195
m/z 2nd Highest
213
m/z 3rd Highest
167
Thumbnail
NIST Number
283637
Library
Replicate library
Total Peaks
31
m/z Top Peak
195
m/z 2nd Highest
59
m/z 3rd Highest
167
Thumbnail
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QZYJMLLSDNHSOD-UHFFFAOYSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPentafluorobenzoic acid, propyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 395353092https://pubchem.ncbi.nlm.nih.gov/substance/395353092
CONTENTS