2,4,5-trifluoroaniline

• ChemBase ID: 8131
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: Fc1c(cc(c(c1)F)N)F
• Canonical SMILES: Fc1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
• InChIKey: QMYVWJVVVMIBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoroaniline
• IUPAC Traditional name: 2,4,5-trifluoroaniline
• Synonyms: 2,4,5-Trifluoroaniline; 2,4,5-Trifluoroaniline 99%; 2,4,5-Trifluoroaniline; 2,4,5-三氟苯胺

Database IDs

• CAS Number: 367-34-0
• EC Number: 206-692-2
• MDL Number: MFCD00007649
• Beilstein Number: 2085734
• PubChem SID: 24858836; 160971438
• PubChem CID: 94953

CALCULATED PROPERTIES

• Acid pKa: 18.051485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5724143
• LogD (pH = 7.4): 1.5724255
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.802291 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C; 59-63 °C(lit.); 59-63°C; 59-63°C
• Hydrophobicity(logP): 1.502

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• 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; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: F3C6H2NH2

DETAILS

Sigma Aldrich - 311081

Packaging
5 g in glass bottle