Trifluoroacetic acid, 2-naphthyl ester
PubChem CID
532413
Structure
Molecular Formula
Synonyms
- Trifluoroacetic acid, 2-naphthyl ester
- naphthalen-2-yl 2,2,2-trifluoroacetate
- 2-naphthyl trifluoroacetate
- SCHEMBL1896897
- 2-Naphthol, trifluoroacetate ester
Molecular Weight
240.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
naphthalen-2-yl 2,2,2-trifluoroacetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C12H7F3O2/c13-12(14,15)11(16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
FBGJNOFLJYQIDX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C2C=C(C=CC2=C1)OC(=O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H7F3O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
240.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
3.8
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
240.03981395 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
240.03981395 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
288
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 2010.01.29)
Standard non-polar
1346
Semi-standard non-polar
1341
NIST Number
383380
Library
Main library
Total Peaks
78
m/z Top Peak
115
m/z 2nd Highest
240
m/z 3rd Highest
69
Thumbnail
NIST Number
307657
Library
Main library
Total Peaks
22
m/z Top Peak
240
m/z 2nd Highest
115
m/z 3rd Highest
143
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
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=FBGJNOFLJYQIDX-UHFFFAOYSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-Naphthol, trifluoroacetate esterhttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389331326https://pubchem.ncbi.nlm.nih.gov/substance/389331326
CONTENTS