2,4,5-Trifluoroaniline

HCID 94953

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 367-34-0
Standard SMILES: Nc1cc(F)c(F)cc1F
InChIKey: QMYVWJVVVMIBMM-UHFFFAOYSA-N
Molecular formula: C6H4F3N
Average molar mass: 147.1 g/mol
Monoisotopic mass: 147.02958379

Names & identifiers

Preferred name: 2,4,5-Trifluoroaniline
IUPAC: 2,4,5-trifluoroaniline
English name: 2,4,5-Trifluoroaniline
Molecular formula: C6H4F3N
Molecular weight: 147.1

Names & synonyms

2,4,5-Trifluoroaniline367-34-0Benzenamine, 2,4,5-trifluoro-EINECS 206-692-2QMYVWJVVVMIBMM-UHFFFAOYSA-AI3-52252DTXSID50190147NSC 10289RefChem:82024DTXCID60112638206-692-2InChI=1/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

Show more names

2,4,5-Trifluoroanili2,4,5-tifluoroaniline2,4,5-trifluoroaniune2,4,5-Trifluoroaniline99%2,4,5-Trifluoroaniline,98%2,4,5-Trifluoroaniline 99%2,4,5-Trifluorobenzaniline

QMYVWJVVVMIBMM-UHFFFAOYSA-N2,4,5-trifluorophenylamine2,4,5-trifluorobenzenamineMFCD0000764984X2Y688WR2,4,5-trifloro anilineNSC-10289SCHEMBL11695

Database identifiers

CAS: 367-34-0
PubChem CID: 94953
DTXSID: DTXSID50190147
UNII: 84X2Y688WR
EC Number: 206-692-2
Nikkaji: J193.878I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 59 · 59-63 °C(lit.)
Boiling point: 100.5 °C · 100.5°C (rough estimate)
Density: 1.351 · 1.3510 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.25 · 2.25±0.10(Predicted)
form: Crystalline Powder
color: Beige
BRN: 2085734 · 2085734
InChI: InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
InChIKey: QMYVWJVVVMIBMM-UHFFFAOYSA-N
SMILES: C1(N)=CC(F)=C(F)C=C1F
CAS DataBase Reference: 367 · 367-34-0(CAS DataBase Reference)
FDA UNII: 84 X2Y688WR · 84X2Y688WR
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331-H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P304+P340-P405-P501a
Hazard Codes: Xn,Xi,T
Risk Statements: 20 · 20/21/22-36/37/38-41-38-21/22
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 2941 · 2941
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 46 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: 2941
hs_code: 29214200
risk_code: 20/21/22-36/37/38-41-38-21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi,T
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331-H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2,4, 5-trifluoroaniline is a fluorinating reagent, mainly used as a raw material or intermediate in organic synthesis. It can react with acids to prepare 2,4, 5-trifluorophenacetic acid. It can also be used in the synthesis of agricultural chemicals, pharmaceuticals, dyes and special chemicals.