Basic information
- CAS
456-22-4- Standard SMILES
O=C(O)c1ccc(F)cc1- InChIKey
BBYDXOIZLAWGSL-UHFFFAOYSA-N- Molecular formula
- C7H5FO2
- Average molar mass
- 140.11 g/mol
- Monoisotopic mass
- 140.02735762
Overview
4-fluorobenzoic acid is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.
Names & identifiers
- Preferred name
- 4-Fluorobenzoic Acid
- IUPAC
- 4-fluorobenzoic acid
- English name
- 4-Fluorobenzoic acid
- Molecular formula
- C7H5FO2
- Molecular weight
- 140.11
Names & synonyms
4-FLUOROBENZOIC ACID456-22-4p-Fluorobenzoic acidBenzoic acid, 4-fluoro-para-Fluorobenzoic acidV5ROO2HOU4NSC-10321DTXSID9060023CHEBI:20364RefChem:523393DTXCID3040435207-259-0
Show more names
PFBApotassium 2,2,3,3,3-pentafluoropropanoate4-fluoro-benzoicaciThe acidAKOS 92636p-FluorobenzoicfluorobenzoicacidFluoro benzoic ac4-Fluorbenzoesure
695-034-1Benzoic acid, p-fluoro-4-fluoro-benzoic acidMFCD000025304-fluoro benzoic acidp-flurobenzoic acid4-flurobenzoic acidNSC 10321; p-Fluorobenzoic Acid;
Database identifiers
- CAS
456-22-4- PubChem CID
- 9973
- DTXSID
DTXSID9060023- ChEMBL
CHEMBL316860- ChEBI
CHEBI:20364- UNII
- V5ROO2HOU4
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.99
Vapor Pressure0.01 [mmHg]
Physical DescriptionSolid; [Merck Index] Light yellow powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 182 · 182-184 °C (lit.)
- Boiling point
- 117 °C · 117 °C
- Density
- 1.479 · 1.479
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- alcohol: soluble
- form
- Crystalline Powder
- pka
- 4.15 · 4.15(at 25℃)
- color
- White to slightly yellow
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.7% (3 of 53) of reports.
Danger
H302 (77.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Hazard information
Regulatory Information4-Fluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Benzoic acid and p-Chlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (77.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 22-41-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-39-24/25-22-37/39-36
- hazard_class
- IRRITANT
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-fluoro-: ACTIVE
Applications
Description4-Fluorobenzoic acid is used as an intermediate in organic synthesis. For instance, it is used to synthesize N-cuccinimidyl 4-[18F]-fluorobenzoate, which is used for the 18F labeling of antibodies. It has been used in high resolution charge density study.
Uses4-Fluorobenzoic acid has been used in high resolution charge density study.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
270 records
Compound notes
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