2-Nitro-4-(trifluoromethoxy)aniline

HCID 2775772

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2267-23-4
Standard SMILES: Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIKey: YCGFVAPIBALHRT-UHFFFAOYSA-N
Molecular formula: C7H5F3N2O3
Average molar mass: 222.12 g/mol
Monoisotopic mass: 222.02522668

Names & identifiers

Preferred name: 2-Nitro-4-(trifluoromethoxy)aniline
IUPAC: 2-nitro-4-(trifluoromethoxy)aniline
English name: 2-Nitro-4-(trifluoromethoxy)aniline
Molecular formula: C7H5F3N2O3
Molecular weight: 222.12

Names & synonyms

2-Nitro-4-(trifluoromethoxy)aniline2267-23-4DTXSID00379687RefChem:264278DTXCID00330713630-726-9MFCD000423262-nitro-4-trifluoromethoxyanilineBenzenamine, 2-nitro-4-(trifluoromethoxy)-1-Amino-2-nitro-4-(trifluoromethoxy)benzene2-nitro-4-trifluoromethoxy-phenylamine2-nitro-4-(trifluoromethoxy)phenylamine

Show more names

2-Nitro-4-(trifluoromethoxy)aniline>3-Nitro-4-aminotrifluoromethoxybenzene2-Nitro-4-(trifluoromethoxy)aniline97%2-Nitro-4-(trifluoromethoxy)aniline 97%2-nitrobenzoate-4-(trifluoromethoxy)aniline2-Nitro-4-(trifluoromethoxy)aniline ISO 9001：2015 REACH2-Amino-5-(trifluoromethoxy)nitrobenzene, 4-Amino-3-nitro-alpha,alpha,alpha-trifluoroanisole

SCHEMBL2031692-nitro4-trifluoromethoxyaniline2-nitro-4-trifluoromethoxy-anilineSBB063641AKOS015833502CS-W014725SB79584BP-10361

Database identifiers

CAS: 2267-23-4
PubChem CID: 2775772
DTXSID: DTXSID00379687
EC Number: 630-726-9
Nikkaji: J3.151.956J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 81.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 62 °C · 62 °C
Boiling point: 284.3 · 284.3±35.0 °C(Predicted)
Density: 1.543 · 1.543±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
pka: -1.38 · -1.38±0.10(Predicted)
color: Light yellow to Brown
Sensitive: Light Sensitive
InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey: YCGFVAPIBALHRT-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC(F)(F)F)C=C1[N+]([O-])=O
CAS DataBase Reference: 2267 · 2267-23-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H312-H331-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: T,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-36/37/39-26
RIDADR: 2811 · UN2811
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
HS Code: 2921420090 · 2921420090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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 (90.7%)

Safety data

ridadr: UN2811
hs_code: 2921420090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: T,Xn
hazard_note: Toxic
safety_code: 23-36/37/39-26
hazard_class: 6.1
Hazard statements: H315-H319-H302-H312-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P304+P340-P305+P351+P338-P405-P501a