4-fluoro-3-(trifluoromethyl)aniline

• ChemBase ID: 6903
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1(cc(c(cc1)F)C(F)(F)F)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H5F4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
• InChIKey: PGFQDLOMDIBAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)aniline
• Synonyms: 4-fluoro-3-(trifluoromethyl)aniline; 5-Amino-2-fluorobenzotrifluoride; α,α,α,4-Tetrafluoro-m-toluidine; 4-Fluoro-3-(trifluoromethyl)aniline; 5-Amino-2-fluorobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)aniline; 5-Amino-2-fluorobenzotrifluoride 98%; 5-氨基-2-氟三氟甲苯; 5-氨基-2-氟三氟甲苯; α,α,α,4-四氟间甲苯胺; 4-氟-3-三氟甲基苯胺

Database IDs

• CAS Number: 2357-47-3
• EC Number: 219-095-7
• MDL Number: MFCD00007834
• Beilstein Number: 641587
• PubChem SID: 160970210; 24853032
• PubChem CID: 75377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.163953
• LogD (pH = 7.4): 2.1648588
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.583083 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207-208 °C(lit.); 74-75°C/10mm; 74-75°C/10mm
• Flash Point: 197.6 °F; 91°C; 91°C(195°F); 92 °C
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.466; 1.4660; n20/D 1.466(lit.)
• Hydrophobicity(logP): 2.457

Safety Information

• Storage Warning: IRRITANT; 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; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 217778

Packaging
1, 5 g in glass bottle