3-(trifluoromethyl)aniline

• ChemBase ID: 8812
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1cc(cc(c1)C(F)(F)F)N
• Canonical SMILES: Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
• InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-(trifluoromethyl)aniline
• Synonyms: 3-Aminobenzotrifluoride; 3-Aminobenzotrifluoride 98%; 3-(Trifluoromethyl)aniline; 3-Aminobenzotrifluoride 99%; m-AMINOBENZOTRIFLUORIDE; 3-(trifluoromethyl)aniline; 3-Aminobenzotrifluoride; m-ABTF; m-Trifluoromethylaniline; α,α,α-Trifluoro-m-toluidine; 3-(Trifluoromethyl)aniline; 3-aminotrifluoromethylbenzene; α,α,α-三氟间甲苯胺; 3-氨基三氟甲苯; 3-(三氟甲基)苯胺

Database IDs

• CAS Number: 5098-16-8; 98-16-8
• EC Number: 202-643-4
• MDL Number: MFCD00007797
• Beilstein Number: 387672
• PubChem SID: 24846003; 160972119; 24890833
• PubChem CID: 7375
• CHEMBL: 1162293
• Chemspider ID: 7097
• Wikipedia Title: 3-(Trifluoromethyl)aniline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.01985
• LogD (pH = 7.4): 2.022139
• Log P: 2.0221684
• Molar Refractivity: 36.7321 cm^3
• Polarizability: 12.660312 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-6 °C(lit.); 5-6°C; 5-6°C
• Boiling Point: 187 °C(lit.); 187°C; 187-189°C; 187-189°C
• Flash Point: 188.6 °F; 85°C; 85°C(185°F); 87 °C; 87°C
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290; 1.295
• Refractive Index: 1.48; 1.4800; n20/D 1.480; n20/D 1.480(lit.)
• Vapor Pressure: 0.3 mmHg ( 20 °C)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Very Toxic
• RTECS: XU9180000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2948; UN2948
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22-26-33-36-51/53; 22-24-26-33
• Safety Statements: 26-28-36/37-45-61; 36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-H330-H373; H330-H302-H312-H319-H373-H227-H401-H411
• GHS Precautionary statements: P260-P280-P284-P310; P280H-P273-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2948 6.1/PG 2

Product Information

• Purity: ≥90% (GC); ≥99%; 98%; 99%
• Grade: technical
• Linear Formula: CF3C6H4NH2

DETAILS

MP Biomedicals - 05211426

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1030

Intermediate for the synthesis of several pharmaceuticals including Bendrofluazide

Apollo Scientific Ltd - PC1030A

Intermediate for the synthesis of several pharmaceuticals including Bendrofluazide

Sigma Aldrich - A41801

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Used in an example of a general method for the conversion of aromatic amines to sulfonyl chlorides by reaction of the diazonium chlorides with SO₂: Org. Synth. Coll., 7, 508 (1990).