2,3,5,6-tetrafluorobenzaldehyde

• ChemBase ID: 10603
• Molecular Formular: C7H2F4O
• Molecular Mass: 178.0837928
• Monoisotopic Mass: 178.00417756
• SMILES: c1(cc(c(c(c1F)C=O)F)F)F
• Canonical SMILES: O=Cc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7H2F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1-2H
• InChIKey: YIRYOMXPMOLQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorobenzaldehyde
• IUPAC Traditional name: 2,3,5,6-tetrafluorobenzaldehyde
• Synonyms: 2,3,5,6-Tetrafluorobenzaldehyde; 2,3,5,6-Tetrafluorobenzaldehyde; 2,3,5,6-四氟苯甲醛

Database IDs

• CAS Number: 19842-76-3
• MDL Number: MFCD00167387
• PubChem SID: 160973910; 24859757
• PubChem CID: 601331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2565558
• LogD (pH = 7.4): 2.2565558
• Log P: 2.2565558
• Molar Refractivity: 33.5076 cm^3
• Polarizability: 11.561579 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C(lit.); 178°C
• Flash Point: 165.2 °F; 74 °C
• Density: 1.525; 1.525 g/mL at 25 °C(lit.)
• Refractive Index: 1.4690; n20/D 1.469(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: HC6F4CHO

DETAILS

Sigma Aldrich - 328936

Packaging
1 g in glass bottle