2,3,4-trifluoroaniline

• ChemBase ID: 8136
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: Fc1ccc(c(c1F)F)N
• Canonical SMILES: Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: WRDGNXCXTDDYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluoroaniline
• IUPAC Traditional name: benzenamine, 2,3,4-trifluoro-
• Synonyms: 2,3,4-Trifluoroaniline 99%; 2,3,4-Trifluoroaniline; 2,3,4-Trifluoroaniline; 2,3,4-三氟苯胺

Database IDs

• CAS Number: 3862-73-5
• EC Number: 407-170-9
• MDL Number: MFCD00011737
• Beilstein Number: 3245609
• PubChem SID: 160971443; 24858366
• PubChem CID: 77468

CALCULATED PROPERTIES

• Acid pKa: 18.274096
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5724075
• LogD (pH = 7.4): 1.5724255
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.80008 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/48mm; 90-92°C/48mm; 92 °C/48 mmHg(lit.); 92°C/48mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.487; 1.4870; n20/D 1.486(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; IRRITANT
• RTECS: CY1211500
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 21/22-38-41-48/22-51/53; R:22-36/37/38
• Safety Statements: 23-26-36/37/39-61; S:25-26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H373-H411; H318-H315-H373-H302-H312-H227-H411
• GHS Precautionary statements: P210-P260-P305+P351+P338-P302+P352-P403+P235-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 304352

Packaging
5, 25 g in glass bottle