4-(1,1,2,2-tetrafluoroethoxy)benzaldehyde

• ChemBase ID: 99228
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: O(c1ccc(cc1)C=O)C(C(F)F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)OC(C(F)F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-6(5-14)2-4-7/h1-5,8H
• InChIKey: ZTBIQWAGWYPSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• IUPAC Traditional name: 4-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• Synonyms: 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde; 4-Formylphenyl 1,1,2,2-tetrafluoroethyl ether; 4-(2H-Tetrafluoroethoxy)benzaldehyde 98%; 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde; 4-(1,1,2,2-四氟乙氧基)苯甲醛

Database IDs

• CAS Number: 35295-36-4
• EC Number: 252-497-0
• MDL Number: MFCD00039577
• PubChem SID: 162085515; 24861019
• PubChem CID: 118804

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8425512
• LogD (pH = 7.4): 2.8425512
• Log P: 2.8425512
• Molar Refractivity: 44.2307 cm^3
• Polarizability: 15.974639 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 227 °C(lit.); 97-99°C/8mm
• Density: 1.343 g/mL at 25 °C(lit.); 1.39
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• 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: CHF2CF2OC6H4COH

DETAILS

Sigma Aldrich - 342009

Packaging
1 g in glass bottle