3,4,5-trifluoroaniline

• ChemBase ID: 8134
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: Fc1c(cc(cc1F)N)F
• Canonical SMILES: Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H4F3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• InChIKey: SZRDJHHKIJHJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluoroaniline
• IUPAC Traditional name: 3,4,5-trifluoroaniline
• Synonyms: 3,4,5-Trifluoroaniline 98%; 3,4,5-Trifluoroaniline; 3,4,5-Trifluoroaniline; 3,4,5-三氟苯胺

Database IDs

• CAS Number: 163733-96-8
• EC Number: 000-000-0
• MDL Number: MFCD00083522
• Beilstein Number: 4977254
• PubChem SID: 160971441; 24879616
• PubChem CID: 2724991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5723375
• LogD (pH = 7.4): 1.5724245
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.799094 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 61-64 °C(lit.); 61-64°C
• Hydrophobicity(logP): 1.488

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: F3C6H2NH2

DETAILS

Sigma Aldrich - 559490

Packaging
1, 5 g in glass bottle