2,3,5,6-Tetrafluoroaniline

HCID 12786CAS 700-17-4

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Basic information

Standard SMILES: Nc1c(F)c(F)cc(F)c1F
InChIKey: SPSWJTZNOXMMMV-UHFFFAOYSA-N
Molecular formula: C6H3F4N
Average molar mass: 165.09 g/mol
Monoisotopic mass: 165.02016198

Names & identifiers

Preferred name: 2,3,5,6-Tetrafluoroaniline
IUPAC: 2,3,5,6-tetrafluoroaniline
English name: 2,3,5,6-Tetrafluoroaniline
Molecular formula: C6H3F4N
Molecular weight: 165.09

Names & synonyms

2,3,5,6-TETRAFLUOROANILINENSC 88347EINECS 211-840-4DTXSID30220259RefChem:441788DTXCID80142750211-840-4700-17-4Benzenamine, 2,3,5,6-tetrafluoro-2,3,5,6-Tetrafluorobenzenamine2,3,5,6-TetrafluoranilineL6G8W27VFU

Show more names

Tetrafluoroaniline3Tetrafluorobenzenamine2,3,5,6-Tetrafluoroaniline98%2,3,5,6-Tetrafluoroaniline 98%

MFCD000076442,3,5, 6-tetrafluoroaniline2,3,5,6-tetrafluorophenylamineEN300-21012Aniline, 2,3,5,6-tetrafluoro-NSC-883471-Amino-2,3,5,6-tetrafluorobenzeneAC-13876

Database identifiers

CAS: 700-17-4
PubChem CID: 12786
DTXSID: DTXSID30220259
UNII: L6G8W27VFU
EC Number: 211-840-4
Nikkaji: J90F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 31 · 31-32 °C(lit.)
Boiling point: 158 °C · 158 °C(lit.)
Density: 1 · 1,744 g/cm3
Flash point: 145 °F · 145 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: perchloric acid: soluble
pka: -0.22 · -0.22±0.10(Predicted)
form: powder to lump to clear liquid
color: White or Colorless to Light orange to Yellow
BRN: 2211579 · 2211579
InChI: InChI=1S/C6H3F4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
InChIKey: SPSWJTZNOXMMMV-UHFFFAOYSA-N
SMILES: C1(N)=C(F)C(F)=CC(F)=C1F
CAS DataBase Reference: 700 · 700-17-4(CAS DataBase Reference)
FDA UNII: 6 G8W27VFU · L6G8W27VFU
NIST Chemistry Reference: 2 · 2,3,5,6-Tetrafluoroaniline(700-17-4)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302-H312-H331
Precautionary statements: 280 · P280-P304+P340-P405-P501a-P261-P305+P351+P338
Hazard Codes: Xi,T,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 2941 · 2941
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 47 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 CategoriesAcute Tox. 4 (12.8%)

Safety data

wgk: 3
ridadr: 2941
hs_code: 29214200
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi,T,Xn
hazard_note: Toxic
safety_code: 26-36/37/39-36
hazard_class: 6.1
packing_group: III
Hazard statements: H315-H319-H335-H302-H312-H331
Precautionary statements: P280-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,3,5,6-Tetrafluoroaniline is a white solid and an important pharmaceutical and pesticide intermediate. It can be used as a raw material to synthesize a variety of drugs that are effective in treating inflammation and depression, and has good pharmaceutical effects.