3,5-bis(trifluoromethyl)benzaldehyde

• ChemBase ID: 9538
• Molecular Formular: C9H4F6O
• Molecular Mass: 242.1178792
• Monoisotopic Mass: 242.01663407
• SMILES: C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: O=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
• InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzaldehyde
• Synonyms: 3,5-Bis(trifluoromethyl)benzaldehyde 98%; 3,5-Bis(trifluoromethyl)benzaldehyde; 3,5-Bis(trifluoromethyl)benzaldehyde; 3,5-二(三氟甲基)苯甲醛; 3,5-双(三氟甲基)苯甲醛

Database IDs

• CAS Number: 401-95-6
• MDL Number: MFCD00010206
• Beilstein Number: 1884058
• PubChem SID: 160972845; 24849254; 24857429
• PubChem CID: 136247

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: 15.162155 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171°C; 37 °C/1.3 mmHg(lit.); 37°C/1.3mm
• Flash Point: 156.2 °F; 69 °C; 70°C; 70°C(158°F)
• Density: 1.469; 1.469 g/mL at 25 °C(lit.); 1.470
• Refractive Index: 1.422; 1.4220; n20/D 1.422; n20/D 1.422(lit.)
• Hydrophobicity(logP): 3.552

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: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C6H3CHO

DETAILS

Sigma Aldrich - 290130

Packaging
5 g in glass bottle