Phthalic acid, 2-fluorobenzyl isobutyl ester
PubChem CID
91704468
Structure
Molecular Formula
Synonyms
- MWOSEGXDQOFDLU-UHFFFAOYSA-N
- Phthalic acid, 2-fluorobenzyl isobutyl ester
Molecular Weight
330.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-07
Chemical Structure Depiction
1-O-[(2-fluorophenyl)methyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C19H19FO4/c1-13(2)11-23-18(21)15-8-4-5-9-16(15)19(22)24-12-14-7-3-6-10-17(14)20/h3-10,13H,11-12H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MWOSEGXDQOFDLU-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C19H19FO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
330.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
330.12673725 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
330.12673725 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
424
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
NIST Number
371072
Library
Main library
Total Peaks
79
m/z Top Peak
109
m/z 2nd Highest
149
m/z 3rd Highest
150
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPhthalic acid, 2-fluorobenzyl isobutyl 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
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