2,4-bis(trifluoromethyl)benzaldehyde

• ChemBase ID: 9497
• Molecular Formular: C9H4F6O
• Molecular Mass: 242.1178792
• Monoisotopic Mass: 242.01663407
• SMILES: c1cc(cc(c1C=O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-4H
• InChIKey: DLRCWXOCZIUZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2,4-bis(trifluoromethyl)benzaldehyde
• Synonyms: 2,4-Bis(trifluoromethyl)benzaldehyde 98%; 2,4-Bis(trifluoromethyl)benzaldehyde; 2,4-Bis(trifluoromethyl)benzaldehyde; 2,4-双(三氟甲基)苯甲醛

Database IDs

• CAS Number: 59664-42-5
• MDL Number: MFCD00083535
• PubChem SID: 160972804; 24874548
• PubChem CID: 2736095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.441445
• LogD (pH = 7.4): 3.441445
• Log P: 3.441445
• Molar Refractivity: 44.5894 cm^3
• Polarizability: 15.162958 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172 °C(lit.); 172°C; 172°C
• Flash Point: 154.4 °F; 68 °C; 68°C(155°F)
• Density: 1.48; 1.48 g/mL at 25 °C(lit.); 1.480
• Refractive Index: 1.42; 1.4200; n20/D 1.422(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; 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: (CF3)2C6H3CHO

DETAILS

Sigma Aldrich - 526401

Packaging
5 g in glass bottle