2-fluoro-6-(trifluoromethyl)aniline

• ChemBase ID: 6865
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1cc(c(c(c1)C(F)(F)F)N)F
• Canonical SMILES: Fc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: CQSFHEFEKDRLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)aniline
• Synonyms: 2-Amino-3-fluorobenzotrifluoride; α,α,α,6-Tetrafluoro-o-toluidine; 2-Fluoro-6-(trifluoromethyl)aniline; 2-Amino-3-fluorobenzotrifluoride; 2-Fluoro-6-(trifluoromethyl)aniline; 2-Amino-3-fluorobenzotrifluoride 98%; 2-氨基-3-氟三氟甲苯; α,α,α,6-四氟邻甲苯胺; 2-氟-6-三氟甲基苯胺; 2-氨基-3-氟三氟甲苯

Database IDs

• CAS Number: 144851-61-6
• MDL Number: MFCD00061242
• PubChem SID: 24861351; 160970172
• PubChem CID: 518959

CALCULATED PROPERTIES

• Acid pKa: 15.735786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1648657
• LogD (pH = 7.4): 2.1648703
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.585271 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155 °C(lit.); 155°C; 155°C
• Flash Point: 127.4 °F; 53 °C; 53°C; 53°C(127°F)
• Density: 1.388; 1.388 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; 1.462; 1.4620; n20/D 1.462(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 10-20/21/22-36/38
• Safety Statements: 16-26-27-36/37/39; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H226
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-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 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 345814

Packaging
1, 5 g in glass bottle