Basic information
- CAS
41406-98-8- Standard SMILES
O=C(O)c1ccccc1F- InChIKey
NSTREUWFTAOOKS-UHFFFAOYSA-N- Molecular formula
- C7H5FO2
- Average molar mass
- 140.11 g/mol
- Monoisotopic mass
- 140.02735756
Names & identifiers
- Preferred name
- 2-Fluorobenzoic acid
- IUPAC
- 2-fluorobenzoic acid
- English name
- 2-Fluorobenzoic acid
- Molecular formula
- C7H5FO2
- Molecular weight
- 140.11
Names & synonyms
2-FLUOROBENZOIC ACID445-29-4o-Fluorobenzoic acidBenzoic acid, 2-fluoro-Benzoic acid, o-fluoro-ortho-Fluorobenzoic acid64UZ32KOO4NSC-10319DTXSID1060001CHEBI:19577RefChem:472615DTXCID5040338
Show more names
OFBA2-fluorobenzoate2-FLUOROBENZOHYDRAZIDEAdjacent aciduorobenzoic acidAKOS BBS-000038062-Fluorbenzoesure
207-158-1MFCD00002405fluorobenzoic acido-FluorbenzoesaeureNSC 1031941406-98-8o-Fluorobenzoic Acid; NSC 10319;o-Fluorbenzoesaeure [German]
Database identifiers
- CAS
41406-98-8、445-29-4- PubChem CID
- 9935
- DTXSID
DTXSID1060001- ChEMBL
CHEMBL114383- ChEBI
CHEBI:19577- UNII
- 64UZ32KOO4
- EC Number
- 207-158-1
- Nikkaji
- J26.901H
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 136
Physicochemical properties
- Melting point
- 122 · 122-125 °C (lit.)
- Boiling point
- 114 °C · 114 °C
- Density
- 1 · 1,46 g/cm3
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 7.2 g/l · 7.2g/l
- form
- Crystalline Powder or Needles
- pka
- 3.27 · 3.27(at 25℃)
- color
- White to light yellow
- Water Solubility
- Slightly soluble in water.
- BRN
- 971265 · 971265
- InChI
- InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- NSTREUWFTAOOKS-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1F
- CAS DataBase Reference
- 445 · 445-29-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 64 UZ32KOO4 · 64UZ32KOO4
- NIST Chemistry Reference
- 2 · Benzoic acid, 2-fluoro-(445-29-4)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-fluoro- (445-29-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-36/37/38
- Safety Statements
- 22 · 22-26-28-24/25-37/39-36
- WGK Germany
- 3 · 3
- RTECS
- 250000 · DH0250000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Inactive
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH0250000
- hs_code
- 29163900
- risk_code
- 37/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-26-28-24/25-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
Uses2-Fluorobenzoic acid is an intermediate of the fungicide tritriazole and meclofenamic acid.
Uses2-Fluorobenzoic acid may be employed in the preparation of zaragozic acid A analogs. It is also used as an organic chemical synthesis intermediate.
Preparation methods
PreparationThe preparation of 2-fluorobenzoic acid is based on anthranilic acid as raw material, adding anhydrous hydrogen fluoride and sodium nitrite in methoxyethyl methyl ether solvent for diazotization, refluxing for 3 hours, and post-processing to obtain the finished product.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
Related reactions
144 records
Compound notes
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