3-fluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 96974
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: FC(c1c(cc(cc1)N)F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
• InChIKey: CRRVZRDISHOQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-2-fluorobenzotrifluoride; 3-Fluoro-4-(trifluoromethyl)aniline; 3-Fluoro-4-(trifluoromethyl)aniline; 4-Amino-2-fluorobenzotrifluoride 97%; 4-氨基-2-氟三氟甲苯

Database IDs

• CAS Number: 69411-68-3
• MDL Number: MFCD00190120
• PubChem SID: 162083610
• PubChem CID: 2735914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1643972
• LogD (pH = 7.4): 2.1648643
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.583118 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58°C; 54-58°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%