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

• ChemBase ID: 7117
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1cc(cc(c1)C=O)OC(C(F)F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)OC(C(F)F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-2-6(4-7)5-14/h1-5,8H
• InChIKey: LAFOZKQZOGJYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde; 3-Formyl-alpha,alpha,beta,beta-tetrafluorophenetole; 3-(2H-Tetrafluoroethoxy)benzaldehyde 95%; 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde; 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde; 3-(1,1,2,2-四氟乙氧基)苯甲醛

Database IDs

• CAS Number: 35295-35-3
• EC Number: 252-496-5
• MDL Number: MFCD00039574
• PubChem SID: 24861018; 160970424
• PubChem CID: 118803

CALCULATED PROPERTIES

• Acid pKa: 18.81184
• 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: 15.975068 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 95-97°C/9mm
• Flash Point: 102 °C; 102.2°C; 215.6 °F
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.454; 1.4540; n20/D 1.454(lit.)
• Hydrophobicity(logP): 3.64

Safety Information

• Storage Warning: Irritant/Air Sensitive/Moisture Sensitive/Store under Argon; TOXIC
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Linear Formula: F2CHCF2OC6H4CHO

DETAILS

Sigma Aldrich - 341991

Packaging
5 g in glass bottle