4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine

HCID 67128

Notes Reactions

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Basic information

CAS: 121-01-7
Standard SMILES: Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: HOTZLWVITTVZGY-UHFFFAOYSA-N
Molecular formula: C7H5F3N2O2
Average molar mass: 206.12 g/mol
Monoisotopic mass: 206.03031189

Names & identifiers

Preferred name: 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine
IUPAC: 4-nitro-2-(trifluoromethyl)aniline
English name: 2-Amino-5-nitrobenzotrifluoride
Molecular formula: C7H5F3N2O2
Molecular weight: 206.12

Names & synonyms

121-01-74-Nitro-2-(trifluoromethyl)aniline4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidineEINECS 204-443-2DTXSID50153095RefChem:525877DTXCID4075586204-443-22-Amino-5-nitrobenzotrifluoride4-Nitro-2-trifluoromethylanilineMFCD000073654-Nitro-a,a,a-trifluoro-o-toluidine

Show more names

2-Amino-5-nitro4-Nitro-2-(trifL4-Nitro-2-(trifluoro5-Aminobenzotrifluoride5-NITRO-2-AMINOBENZOTRIFLUORIDE

Benzenamine, 4-nitro-2-(trifluoromethyl)-4-nitro-2-(trifluoromethyl)phenylamine2-Amino-5-nitro-trifluorobenzeneEN300-173482-trifluoromethyl-4-nitroanilineSCHEMBL15323762-trifluormethyl-4-nitroaniline4-nitro-2-trifluoromethylanilin

Database identifiers

CAS: 121-01-7
PubChem CID: 67128
DTXSID: DTXSID50153095
EC Number: 204-443-2
Nikkaji: J150.127E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 90 · 90-92 °C(lit.)
Boiling point: 298 · 298.0±35.0 °C(Predicted)
Density: 1.4711 · 1.4711 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: -1.92 · -1.92±0.36(Predicted)
form: Powder
color: Yellow to brown
BRN: 2121347 · 2121347
InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2
InChIKey: HOTZLWVITTVZGY-UHFFFAOYSA-N
SMILES: C1(N)=CC=C([N+]([O-])=O)C=C1C(F)(F)F
CAS DataBase Reference: 121 · 121-01-7(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Amino-5-nitrobenzotrifluoride(121-01-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37-24/25-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214300 · 29214300
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214300
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37-24/25-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 3 items

Description4-Nitro-2-(trifluoromethyl)aniline undergoes diazotization and coupling with:N-hydroxyalkylamino-5-naptholspyrazolones and naptholsulphonic acidsN-(2-cyanoethyl)-N-(hydroxyalkyl)anilines

Uses4-Nitro-2-(trifluoromethyl)aniline was used in the synthesis of monoazo dyes.

General Description4-Nitro-2-(trifluoromethyl)aniline undergoes diazotization and coupling with:N-hydroxyalkylamino-5-naptholspyrazolones and naptholsulphonic acidsN-(2-cyanoethyl)-N-(hydroxyalkyl)anilines