2-fluoro-3-(trifluoromethyl)aniline

• ChemBase ID: 6868
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1(cccc(c1F)C(F)(F)F)N
• Canonical SMILES: Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
• InChIKey: YKPDYPPZLUZONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)aniline
• Synonyms: 3-Amino-2-fluorobenzotrifluoride; 2-Fluoro-3-(trifluoromethyl)aniline; 2-Fluoro-3-(trifluoromethyl)aniline; alpha,alpha,alpha,2-Tetrafluoro-m-toluidine; 3-Amino-2-fluorobenzotrifluoride 98%; 3-Amino-2-fluorobenzotrifluoride; α,α,α,2-Tetrafluoro-m-toluidine; 2-Fluoro-3-(trifluoromethyl)aniline; 2-氟-3(三氟甲基)苯胺; 2-氟-3-氨基三氟甲苯; 3-氨基-2-氟三氟甲苯; 2-氟-3-三氟甲基苯胺

Database IDs

• CAS Number: 123973-25-1
• MDL Number: MFCD00061241
• PubChem SID: 160970175; 24861352
• PubChem CID: 145569

CALCULATED PROPERTIES

• Acid pKa: 18.477026
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1648312
• LogD (pH = 7.4): 2.1648698
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.58419 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189 °C(lit.); 189°C; 189°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.39 g/mL at 25 °C(lit.); 1.390
• Refractive Index: 1.4620; 1.4640; n20/D 1.462(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H227
• 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

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 345822

Packaging
5 g in glass bottle