3-Amino-4-nitrobenzotrifluoride

HCID 223100

Notes Reactions

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Basic information

CAS: 402-14-2
Standard SMILES: Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIKey: AUTLVHYEAAAKNM-UHFFFAOYSA-N
Molecular formula: C7H5F3N2O2
Average molar mass: 206.12 g/mol
Monoisotopic mass: 206.03031206

Names & identifiers

Preferred name: 3-Amino-4-nitrobenzotrifluoride
IUPAC: 2-nitro-5-(trifluoromethyl)aniline
English name: 3-Amino-4-nitrobenzitrifluoride
Molecular formula: C7H5F3N2O2
Molecular weight: 206.12

Names & synonyms

3-Amino-4-nitrobenzotrifluorideRefChem:497312641-194-22-nitro-5-(trifluoromethyl)aniline402-14-23-Amino-4-nitrobenzitrifluorideMFCD000424472-nitro-5-(trifluoromethyl)phenylamineBenzenamine, 2-nitro-5-(trifluoromethyl)-NSC10324SCHEMBL3315225-trifluoromethyl-2-nitroaniline

Show more names

2-Nitro-5-trifluoroMethyl-phenylaMine2-Nitro-5-(trifluoromethyl)aniline ,98%3-amino-4-nitro(trifluoromethyl)benzene2-AMINO-1-NITRO-4-TRIFLUOROMETHYLBENZENE2-Nitro-5-(trifluoromethyl)aniline, 2-Amino-4-(trifluoromethyl)nitrobenzene

DTXSID002788482-nitro-5-trifluoromethyl-anilineCL8990NSC-10324SBB064791AKOS0052164635-(Trifluoromethyl)-2-nitrobenzenamine2-Nitro-5-(trifluoromethyl)-benzenamine

Database identifiers

CAS: 402-14-2
PubChem CID: 223100
DTXSID: DTXSID00278848
EC Number: 641-194-2
Nikkaji: J308.985A

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: 98 · 98-100°C
Boiling point: 290.5 · 290.5±40.0 °C(Predicted)
Density: 1.503 · 1.503±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO, Methanol
form: Solid
pka: -1.66 · -1.66±0.25(Predicted)
color: Yellowish Brown
BRN: 2732344 · 2732344
CAS DataBase Reference: 402 · 402-14-2(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H311-H315-H319-H332-H335
Precautionary statements: 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-22
RIDADR: 2811 · 2811
Hazard Note: Harmful/Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214990 · 29214990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

ridadr: 2811
hs_code: 29214990
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-22
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H311-H315-H319-H332-H335
Precautionary statements: P280h-P305+P351+P338-P309-P310

Chemistry & industry

Applications

Uses2-Nitro-5-(trifluoromethyl)aniline is a reagent in the synthesis of benzo[d]imidazole derivatives which has vasorelaxant activity and antihypertensive effects.