2-Fluoronicotinic acid
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Basic information
- CAS
393-55-5- Standard SMILES
O=C(O)c1cccnc1F- InChIKey
LLLVHTWJGWNRBD-UHFFFAOYSA-N- Molecular formula
- C6H4FNO2
- Average molar mass
- 141.1 g/mol
- Monoisotopic mass
- 141.02260659
Names & identifiers
- Preferred name
- 2-Fluoronicotinic acid
- IUPAC
- 2-fluoropyridine-3-carboxylic acid
- English name
- 2-Fluoronicotinic acid
- Molecular formula
- C6H4FNO2
- Molecular weight
- 141.1
Names & synonyms
2-Fluoronicotinic acid393-55-5EINECS 206-888-8NSC 51588DTXSID10192541RefChem:87178DTXCID50115032206-888-82-Fluoropyridine-3-carboxylic acid2-Fluoro-3-pyridinecarboxylic acid2-Fluoro-nicotinic acidMFCD00040744
Show more names
RARECHEM AL BO 2399TIMTEC-BB SBB0041592-Fluoropyridine-3-c2-Fluoro-3-NicotinicAcid2-Fluoronicotinicacid97%2-FluoronicotinicAcid>2- fluorinenicotinic acid2-Fluoronicotinic acid 97%2-Fluoronicotinicacid,98+%
2-fluoro nicotinic acidCS-D0952NSC51588NSC-51588AC-31872-FluoronicotinicacidF0575AI-942/25034137
Database identifiers
- CAS
393-55-5- PubChem CID
- 96089
- DTXSID
DTXSID10192541- ChEMBL
CHEMBL394308- EC Number
- 206-888-8
- Nikkaji
- J213.627I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 161 · 161-165 °C(lit.)
- Boiling point
- 298.7 · 298.7±20.0 °C(Predicted)
- Density
- 1.419 · 1.419±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 2.54 · 2.54±0.10(Predicted)
- form
- Powder or Crystalline Powder
- color
- White to yellow
- BRN
- 3612 · 3612
- InChI
- 1S/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
- InChIKey
- LLLVHTWJGWNRBD-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccnc1F
- CAS DataBase Reference
- 393 · 393-55-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,F
- safety_code
- 26-36-16
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses2-Fluoronicotinic Acid is an intermediate used to prepare oxadiazole derivatives to inhibit tubulin polymerization and to cause mitotic arrest in tumor cells. It is also used to synthesize potent and selective inhibitors of human reticulocyte 15-lipoxygenase-1.
Upstream & downstream products
Downstream products
Related reactions
61 records
Compound notes
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