3-(4-Fluorophenyl)acrylic acid
PubChem CID
98070
Structure
Molecular Formula
Synonyms
- 3-(4-fluorophenyl)acrylic acid
- 3-(4-fluorophenyl)-2-propenoic acid
- 3-(4-fluoro-phenyl)-acrylic acid
- 4-fluoro cinnamic acid
- 4-fluoro-cinnamic acid
Molecular Weight
166.15 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
3-(4-fluorophenyl)prop-2-enoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ISMMYAZSUSYVQG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1C=CC(=O)O)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H7FO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3-(4-fluorophenyl)acrylic acid
- 3-(4-fluorophenyl)-2-propenoic acid
- 3-(4-fluoro-phenyl)-acrylic acid
- 4-fluoro cinnamic acid
- 4-fluoro-cinnamic acid
- Enamine_000994
- para-fluoro-cinnamic acid
- NCIOpen2_000582
- ISMMYAZSUSYVQG-UHFFFAOYSA-N
- DTXSID901293255
- AKOS017268661
- AB00375
- SY014221
- SY036413
- DB-051340
- DB-063445
- (2E)-3-(4-FLUOROPHENYL)ACRYLIC ACID
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
166.15 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
166.04300762 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
166.04300762 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
181
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
1
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)
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.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ISMMYAZSUSYVQG-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/3-(4-Fluorophenyl)-2-propenoic acidhttps://commonchemistry.cas.org/detail?cas_rn=459-32-5
- EPA DSSTox3-(4-Fluorophenyl)-2-propenoic acidhttps://comptox.epa.gov/dashboard/DTXSID901293255CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- SpectraBasep-FLUOROCINNAMIC ACIDhttps://spectrabase.com/spectrum/AAgCLifC03pp-fluorocinnamic acidhttps://spectrabase.com/spectrum/JE1LUNmF1gFp-FLUOROCINNAMIC ACIDhttps://spectrabase.com/spectrum/K6X1TTEpVrQ
- 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 403468795https://pubchem.ncbi.nlm.nih.gov/substance/403468795
CONTENTS