2,6-Dinitro-4-(trifluoromethyl)aniline

HCID 9936

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Basic information

CAS: 445-66-9
Standard SMILES: Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
Molecular formula: C7H4F3N3O4
Average molar mass: 251.12 g/mol
Monoisotopic mass: 251.01539027

Names & identifiers

Preferred name: 2,6-Dinitro-4-(trifluoromethyl)aniline
IUPAC: 2,6-dinitro-4-(trifluoromethyl)aniline
English name: 4-Amino-3,5-dinitrobenzotrifluoride
Molecular formula: C7H4F3N3O4
Molecular weight: 251.12

Names & synonyms

2,6-Dinitro-4-(trifluoromethyl)aniline4-Amino-3,5-dinitrobenzotrifluorideUNII-P9BDZ5UC732,6-Dinitro-4-(trifluoromethyl)benzenamineP9BDZ5UC732,6-dinitro-4-trifluoromethylanilineBenzenamine, 2,6-dinitro-4-(trifluoromethyl)-DTXSID70196202.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-p-toluidinea,a,a-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-p-Toluidine, a,a,a-trifluoro-2,6-dinitro-

Show more names

4-AMINO-3,5-DINOTROBENZOTRIFLUORIDEPenicillamine Impurity 4 Hydrochloride2,6-DINITRO-4-TRIFLUOROMETHYLBENZENAMINE2,6-DINITRO-4-TRIFLUOROMETHYLBENZENEAMINEnaphtho[2,3-g][1,3]benzodioxole-6,11-dione2,6-dinitro-4-(trifluoromethyl)phenylamine

RefChem:83346DTXCID40118693alpha,alpha,alpha-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-626-240-1VACNDKUQVLNNLD-UHFFFAOYSA-N445-66-9MFCD00024260

Database identifiers

CAS: 445-66-9
PubChem CID: 9936
DTXSID: DTXSID70196202
UNII: P9BDZ5UC73
EC Number: 626-240-1
Nikkaji: J672.384E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 118 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 17
Formal charge: 0
Complexity: 300

Experimental & physicochemical properties

LogP2.29

Physicochemical properties

Melting point: 144 · 144-149 °C (lit.)
InChI: 1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
SMILES: Nc1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CAS DataBase Reference: 445 · 445-66-9(CAS DataBase Reference)
FDA UNII: 9 BDZ5UC73 · P9BDZ5UC73
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2921420090 · 2921420090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.