2-fluoro-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7409
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1c(cc(c(c1)C=O)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
• InChIKey: KFEHNXLFIGPWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)benzaldehyde
• Synonyms: alpha,alpha,alpha,2-Tetrafluoro-p-tolualdehyde; 2-Fluoro-4-(trifluoromethyl)benzaldehyde; 2-Fluoro-4-(trifluoromethyl)benzaldehyde; 2-Fluoro-4-(trifluoromethyl)benzaldehyde 97%; 2-氟-4-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 89763-93-9
• MDL Number: MFCD00061310
• Beilstein Number: 7703632
• PubChem SID: 160970716; 24877663
• PubChem CID: 522929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7062986
• LogD (pH = 7.4): 2.7062986
• Log P: 2.7062986
• Molar Refractivity: 38.8321 cm^3
• Polarizability: 13.384637 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119 °C(lit.); 118-119°C; 182°C
• Flash Point: 110 °C; 110°C; 230 °F; 59°C(138°F)
• Density: 1.41 g/mL at 25 °C(lit.); 1.410
• Refractive Index: 1.45; 1.4500; 1.4520; n20/D 1.45(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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%; 98%
• Linear Formula: F3CC6H3(F)CHO

DETAILS

Sigma Aldrich - 529214

Packaging
1, 5 g in glass bottle