2-fluoro-6-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7637
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1ccc(c(c1C(F)(F)F)C=O)F
• Canonical SMILES: O=Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-4H
• InChIKey: FAKUGVHRTLCKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzaldehyde; 2-Fluoro-6-(trifluoromethyl)benzaldehyde; 3-Fluoro-2-formylbenzotrifluoride; alpha,alpha,alpha,6-Tetrafluoro-o-tolualdehyde; 2-Fluoro-6-(trifluoromethyl)benzaldehyde 97%; 2-氟-6-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 60611-24-7
• EC Number: 000-000-0
• MDL Number: MFCD00061273
• Beilstein Number: 2263481
• PubChem SID: 160970944; 24867278
• PubChem CID: 521933

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: 13.385765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157°C; 156 °C(lit.); 156°C
• Flash Point: 179.6 °F; 81°C(177°F); 82 °C; 82°C
• Density: 1.432; 1.432 g/mL at 25 °C(lit.)
• Refractive Index: 1.4585; n20/D 1.458(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; 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; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; 98%
• Linear Formula: FC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 436089

Packaging
1 g in glass bottle
Application
Used in the preparation of substituted benzo[b]thiophene-2-carboxylates.1