3-fluoro-5-(trifluoromethyl)aniline

• ChemBase ID: 6872
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1c(cc(cc1C(F)(F)F)N)F
• Canonical SMILES: Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
• InChIKey: WQKQODZOQAFYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)aniline
• Synonyms: 3-Fluoro-5-trifluoromethylaniline; 3-Amino-5-fluorobenzotrifluoride; 3-Fluoro-5-(trifluoromethyl)aniline; 3-Amino-5-fluorobenzotrifluoride; 3-Fluoro-5-(trifluoromethyl)aniline; 3-Amino-5-fluorobenzotrifluoride 98%; 3-氟-5-三氟甲基苯胺

Database IDs

• CAS Number: 454-67-1
• EC Number: None
• MDL Number: MFCD00061315
• PubChem SID: 160970179
• PubChem CID: 2735913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1646664
• LogD (pH = 7.4): 2.1648676
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.58354 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%