2,3,4,5-Tetrafluoroaniline
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Basic information
- CAS
5580-80-3- Standard SMILES
Nc1cc(F)c(F)c(F)c1F- InChIKey
BEECAQIHCYTZHC-UHFFFAOYSA-N- Molecular formula
- C6H3F4N
- Average molar mass
- 165.09 g/mol
- Monoisotopic mass
- 165.02016175
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrafluoroaniline
- IUPAC
- 2,3,4,5-tetrafluoroaniline
- English name
- 2,3,4,5-Tetrafluoroaniline
- Molecular formula
- C6H3F4N
- Molecular weight
- 165.09
Names & synonyms
2,3,4,5-TETRAFLUOROANILINE5580-80-3Benzenamine, 2,3,4,5-tetrafluoro-Aniline, 2,3,4,5-tetrafluoro-JOA1MYY729NSC-893572,3,4,5-TetrafluorobenzenamineNSC 89357UNII-JOA1MYY729DTXSID80204387RefChem:81247DTXCID80126878
Show more names
2,3,4,5-Tetrafluoroa4-flurophenylacetic acid2,3,4,5-Tetrafluoroaniline98%2,3,4,5-Tetrafluoroaniline 98%2,3,4,5-TETRAFLUORO-PHENYLAMINE2,3,4,5-tetrafluoroethane aniline
Aniline, 2,3,4,5-tetrafluoro-(8CI)Benzenamine, 2,3,4,5-tetrafluoro-(9CI)623-566-6BEECAQIHCYTZHC-UHFFFAOYSA-NMFCD00025153NSC893572,4,5-TetrafluoroanilineNCIOpen2_001335
Database identifiers
- CAS
5580-80-3、71964-99-3- PubChem CID
- 21757
- DTXSID
DTXSID80204387- UNII
- JOA1MYY729
- EC Number
- 276-218-7、623-566-6
- Nikkaji
- J130.390B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 27 · 27-29 °C(lit.)
- Boiling point
- 78 °C13 · 78 °C13 mm Hg(lit.)
- Density
- 1.47 · 1.4700 (estimate)
- refractive index
- 1.467 to · 1.4670 to 1.4710
- Flash point
- 175 °F · 175 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 1.23 · 1.23±0.10(Predicted)
- form
- Powder
- color
- White to brown
- InChI
- InChI=1S/C6H3F4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2
- InChIKey
- BEECAQIHCYTZHC-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(F)=C(F)C(F)=C1F
- CAS DataBase Reference
- 5580 · 5580-80-3(CAS DataBase Reference)
- FDA UNII
- 1 MYY729 · JOA1MYY729
- NIST Chemistry Reference
- 2 · Benzenamine, 2,3,4,5-tetrafluoro-(5580-80-3)
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 41 reports by companies from 4 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
- wgk
- 3
- ridadr
- 2810
- hs_code
- 2921420090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- hazard_note
- Toxic
- safety_code
- 26-27-36/37/39
- hazard_class
- 6.1
- packing_group
- Ⅲ
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2,3,4,5-Tetrafluoroaniline can be used as an intermediate in pharmaceuticals, pesticides, and liquid crystal materials.
Related reactions
2 records
Compound notes
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