CAS 54396-44-0 Trifluoromethyl toluidine (HCID 2735932)

Substructure search Find similar structures

Basic information

CAS: 54396-44-0
Standard SMILES: Cc1c(N)cccc1C(F)(F)F
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
Molecular formula: C8H8F3N
Average molar mass: 175.15 g/mol
Monoisotopic mass: 175.06088392

Names & identifiers

Preferred name: Trifluoromethyl toluidine
IUPAC: 2-methyl-3-(trifluoromethyl)aniline
English name: 2-Methyl-3-trifluoromethylaniline
Molecular formula: C8H8F3N
Molecular weight: 175.15

Names & synonyms

2-Methyl-3-(trifluoromethyl)aniline54396-44-0Benzenamine, 2-methyl-3-(trifluoromethyl)-3-(Trifluoromethyl)-o-toluidine2-methyl-3-(trifluoromethyl)benzenamineDTXSID9057769EINECS 259-145-52-methyl-3-(trifluoromethyl)phenylamine569607266BTRIFLUOROMETHYL TOLUIDINEDTXCID0031558TWLDBACVSHADLI-UHFFFAOYSA-

Show more names

3-AMINO-2-METHYLBENZOTRIFLUORIDE2-METHYL-3-TRIFLUOROMETHYL-PHENYLAMINEMABTFLexinad2-Methyl-3-trifluoroFlunixin EP Impurity BFlunixin impurity B CRSFlunixin Related CoMpound B

FLUNIXIN MEGLUMINE IMPURITY B [EP IMPURITY]2-METHYL-3-AMINOBENZOTRIFLUORIDE3-(trifluoromethyl)-2-methylbenzenamine2-AMINO-6-(TRIFLUOROMETHYL)TOLUENEFLUNIXIN MEGLUMINE IMPURITY B (EP IMPURITY)RefChem:899599InChI=1/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H32-Methyl-3-trifluoromethylaniline

Database identifiers

CAS: 54396-44-0
PubChem CID: 2735932
DTXSID: DTXSID9057769
ChEMBL: CHEMBL3186056
UNII: 569607266B
EC Number: 259-145-5
Nikkaji: J154.031I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 38 · 38-42 °C(lit.)
Boiling point: 62 · 62-64°C 4mm
Density: 1.237 · 1.237±0.06 g/cm3(Predicted)
Flash point: 210 °F · >210 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 3.23 · 3.23±0.10(Predicted)
color: White
BRN: 2832865 · 2832865
InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1C
CAS DataBase Reference: 54396 · 54396-44-0(CAS DataBase Reference)
FDA UNII: 569607266 B · 569607266B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (31.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (31.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214990
risk_code: 36/37/38-26/27/28
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T,T+
hazard_note: Toxic
safety_code: 26-36-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Methyl-3-trifluoromethylaniline is a reactant in the synthesis of methylguanidine derivatives as prospective PET radioligands for the open channel of the NMDA receptor, linked to Alzheimer’s, epilepsy and other neurodegenerative disorders.

General Description2-Methyl-3-(trifluoromethyl)aniline belongs to the trifluoromethylbenzene series.