CAS 4863-91-6 3-Chloro-5-fluoroaniline (HCID 2734838)

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Basic information

CAS: 4863-91-6
Standard SMILES: Nc1cc(F)cc(Cl)c1
InChIKey: LPIFAHAICWJMRR-UHFFFAOYSA-N
Molecular formula: C6H5ClFN
Average molar mass: 145.56 g/mol
Monoisotopic mass: 145.00945506

Names & identifiers

Preferred name: 3-Chloro-5-fluoroaniline
IUPAC: 3-chloro-5-fluoroaniline
English name: 3-Chloro-5-fluoroaniline
Molecular formula: C6H5ClFN
Molecular weight: 145.56

Names & synonyms

3-Chloro-5-fluoroaniline4863-91-6DTXSID50370528RefChem:500154DTXCID80321563640-296-4MFCD03407962A19644CL84213-Chloro-5-fluoroaniline, AldrichCPRAKOS005064045SY012754

Show more names

3-fluoro-5-chloroanilineBUTTPARK 44\01-963-Chloro-5-fluoroaniline98%3-Chloro-5-fluoroaniline,97%3-Chloro-5-fluoroaniline >Benzenamine, 3-chloro-5-fluoro-1-Amino-3-chloro-5-fluorobenzene3-Chloro-5-fluoroaniline, 97% 5GR

EN300-103833F0001-12743-chloro-5-fluoroAM20040550FT-06354653-chloro-5-fluoro-aniline3-chloro-5-fluorobenzenamine5-chloro-3-fluorophenylamine

Database identifiers

CAS: 4863-91-6
PubChem CID: 2734838
DTXSID: DTXSID50370528
EC Number: 640-296-4

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Boiling point: 98 C/19Torr · 98C/19Torr
Density: 1.45 · 1.45
refractive index: 1.561 · 1.561-1.563
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Liquid
pka: 2.52 · 2.52±0.10(Predicted)
color: Clear light yellow to orange
InChI: 1S/C6H5ClFN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
InChIKey: LPIFAHAICWJMRR-UHFFFAOYSA-N
SMILES: Nc1cc(F)cc(Cl)c1
CAS DataBase Reference: 4863 · 4863-91-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H311-H315-H319-H332-H373

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 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 (90%)

Safety data

wgk: WGK 3
ridadr: 2810
hs_code: 29214200
risk_code: 36/37/38-20/21/22-23/24/25-22
Signal word: Warning
Symbol(GHS): GHS06,GHS08
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36/37/39-26-45
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H311-H315-H319-H332-H373
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P260-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-Chloro-5-fluoroaniline is an aniline derivative with chlorine and fluorine substituents at positions 3 and 5, respectively, which can be used as a reagent for chemical reactions, as a raw material for organic synthesis, and as a component of pharmaceutical intermediates. It is widely used in the synthesis of active pharmaceutical ingredients (APIs), especially antiviral compounds against the influenza A (H1N1) virus. It is also used in the synthesis of glucocorticoid receptor agonists for the treatment of inflammation. In addition, the presence of chloro and fluorine substituents in 3-chloro-5-fluoroaniline allows for further functionalisation such as palladium-catalysed carbon-carbon coupling and nucleophilic aromatic substitution.