2-fluoro-5-(trifluoromethyl)aniline

• ChemBase ID: 6905
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: C(c1cc(c(cc1)F)N)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: DRKWGMXFFCPZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)aniline
• Synonyms: 2-Fluoro-5-(Trifluoromethyl)aniline; 3-Amino-4-fluorobenzotrifluoride; α,α,α,6-Tetrafluoro-m-toluidine; 3-Amino-4-fluorobenzotrifluoride; α,α,α,6-Tetrafluoro-m-toluidine; 2-Fluoro-5-(trifluoromethyl)aniline; 2-Fluoro-5-(trifluoromethyl)aniline; 3-Amino-4-fluorobenzotrifluoride 97%; 3-氨基-4-氟三氟甲苯; 3-氨基-4-氟三氟甲苯; 4-氟-3-氨基三氟甲苯; 2-氟-5-三氟甲基苯胺

Database IDs

• CAS Number: 535-52-4
• MDL Number: MFCD00007653
• Beilstein Number: 1950800
• PubChem SID: 160970212; 24856864
• PubChem CID: 136349

CALCULATED PROPERTIES

• Acid pKa: 18.385174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1648376
• LogD (pH = 7.4): 2.1648698
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.584559 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.); 210°C; 79-81°C/20mm; 81°C/20mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.378; 1.378 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; n20/D 1.461(lit.)
• Hydrophobicity(logP): 2.449

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• 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
• 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: 95%; 97%
• Linear Formula: FC6H3(CF3)NH2

DETAILS

MP Biomedicals - 05202438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 285056

Packaging
5 g in glass bottle