3-(1,1,2,2-tetrafluoroethoxy)aniline

• ChemBase ID: 99226
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: Nc1cc(ccc1)OC(C(F)F)(F)F
• Canonical SMILES: Nc1cccc(c1)OC(C(F)F)(F)F
• InChI: InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2
• InChIKey: MWDPEBMCVXNSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)aniline
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)aniline
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)aniline 98%; 3-(1,1,2,2-Tetrafluoroethoxy)aniline; 3-TETRAFLUROETHOXYANILINE; 3-四氟乙氧基苯胺

Database IDs

• CAS Number: 831-75-4
• EC Number: 212-610-6
• MDL Number: MFCD00042457
• PubChem SID: 162085513; 24861016
• PubChem CID: 70023

CALCULATED PROPERTIES

• Acid pKa: 18.811832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2986107
• LogD (pH = 7.4): 2.3010914
• Log P: 2.3011231
• Molar Refractivity: 42.3471 cm^3
• Polarizability: 15.175617 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/7 mmHg(lit.); 93-95°C/12mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.358; 1.358 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; n20/D 1.464(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F2CHCF2OC6H4NH2

DETAILS

MP Biomedicals - 05205627

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 341983

Packaging
1, 5 g in glass bottle