2,3,4,5-tetrafluoroaniline

• ChemBase ID: 8076
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: Fc1c(F)c(F)c(c(c1)N)F
• Canonical SMILES: Fc1c(N)cc(c(c1F)F)F
• InChI: InChI=1S/C6H3F4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2
• InChIKey: BEECAQIHCYTZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluoroaniline
• IUPAC Traditional name: 2,3,4,5-tetrafluoroaniline
• Synonyms: 2,3,4,5-Tetrafluoroaniline 98%; 2,3,4,5-Tetrafluoroaniline; 2,3,4,5-Tetrafluoroaniline; 2,3,4,5-四氟苯胺

Database IDs

• CAS Number: 5580-80-3
• MDL Number: MFCD00025153
• PubChem SID: 24846436; 160971383
• PubChem CID: 21757

CALCULATED PROPERTIES

• Acid pKa: 16.981722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7151251
• LogD (pH = 7.4): 1.7151276
• Log P: 1.7151276
• Molar Refractivity: 31.624 cm^3
• Polarizability: 10.757208 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.); 27-29°C
• Boiling Point: 78 °C/13 mmHg(lit.); 78°C/13mm
• Flash Point: 174.2 °F; 79 °C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HC6F4NH2

DETAILS

Sigma Aldrich - 104329

Packaging
1 g in glass bottle