4-Amino-3-fluorobenzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
455-87-8- Standard SMILES
Nc1ccc(C(=O)O)cc1F- InChIKey
JSKXHTHMCCDEGD-UHFFFAOYSA-N- Molecular formula
- C7H6FNO2
- Average molar mass
- 155.13 g/mol
- Monoisotopic mass
- 155.03825665
Names & identifiers
- Preferred name
- 4-Amino-3-fluorobenzoic acid
- IUPAC
- 4-amino-3-fluorobenzoic acid
- English name
- 4-AMINO-3-FLUOROBENZOIC ACID
- Molecular formula
- C7H6FNO2
- Molecular weight
- 155.13
Names & synonyms
4-Amino-3-fluorobenzoic acidBENZOIC ACID, 4-AMINO-3-FLUORO-NSC 25758EINECS 207-250-1BRN 2717314DTXSID701965403-14-00-01153 (Beilstein Handbook Reference)RefChem:97735DTXCID10119031207-250-1455-87-8MFCD01660374
Show more names
BUTTPARK 44\09-604-AMINO-3-FLUOROBENZ4-Amino-3-Fluorobenzoic3-fluoro-4-aminobenzoate4-Carboxy-2-fluoroaniline4-amino-3-fluoro-benzoicaci
4-Amino-3-fluoro-benzoic acid4-amino-3-fluorobenzenecarboxylic acid3-fluoro-4-aminobenzoic acid4-AMINO-3-FLUOROBENZOICACIDNSC25758WLN: ZR BF DVQSCHEMBL97816CHEMBL3278369
Database identifiers
- CAS
455-87-8- PubChem CID
- 9971
- DTXSID
DTXSID70196540- ChEMBL
CHEMBL3278369- EC Number
- 207-250-1
- Nikkaji
- J73.840I
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
LogP1.41
Physicochemical properties
- Melting point
- 215 · 215-218°C
- Boiling point
- 320.8 · 320.8±27.0 °C(Predicted)
- Density
- 1.43 · 1.430±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Hot Water
- form
- Fine Needles
- pka
- 4.52 · 4.52±0.10(Predicted)
- color
- White to Light yellow to Light orange
- InChIKey
- JSKXHTHMCCDEGD-UHFFFAOYSA-N
- CAS DataBase Reference
- 455 · 455-87-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 9 reports by companies from 5 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
- rtecs
- DG2525000
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4-Amino-3-fluorobenzoic acid serves as a synthetic precursor for the preparation of 3-fluoro-4-acetamidobenzoic acid via acetylation with acetic anhydride, and reacts with 2-ethylbutyryl chloride to yield 4-(2-ethyl-butyramido)-3-fluorobenzoic acid. Its reaction with 1-piperidinecarbonyl chloride produces either piperidino aryl anhydride or N-aroyl-piperidine, depending on the workup conditions. In the synthesis of benzothiazole derivatives, it condenses with 2-aminothiophenol in polyphosphoric acid to generate 2-(4-amino-3-fluorophenyl)benzothiazole. Additionally, it functions as a monotopic linker in the construction of the metal-organic framework B-MV-PCN-521-R[4-8].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
53 records
Compound notes
Loading…