2-fluoro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7297
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1cc(c(c(c1)C=O)F)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H
• InChIKey: XDMZVNQKVMTCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112641-20-0
• EC Number: 000-000-0
• MDL Number: MFCD00061246
• Beilstein Number: 8311752
• PubChem SID: 24861414; 160970604
• PubChem CID: 517978

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: 13.3844385 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.455; 1.4550; n20/D 1.455(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 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: 95%; 97%
• Linear Formula: FC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 346497

Packaging
5 g in glass bottle