4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 9214
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O(C(F)(F)F)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
• InChIKey: XQNVDQZWOBPLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-Trifluoromethoxybenzaldehyde; α,α,α-Trifluoroanisaldehyde; 4-(Trifluoromethoxy)benzaldehyde; 4-(Trifluoromethoxy)benzaldehyde; 4-(Trifluoromethoxy)benzaldehyde 98%; p-Trifluoromethoxybenzaldehyde; α,α,α-三氟茴香醛; 4-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 659-28-9
• EC Number: 211-531-4
• MDL Number: MFCD00041530
• Beilstein Number: 1949135
• PubChem SID: 24863079; 160972521; 24889557
• PubChem CID: 69573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1168597
• LogD (pH = 7.4): 3.1168597
• Log P: 3.1168597
• Molar Refractivity: 35.7123 cm^3
• Polarizability: 14.256231 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/16mm; 93 °C/27 mmHg(lit.); 93°C/27mm; 93°C/27mm
• Flash Point: 158 °F; 70 °C; 70°C; 71°C(159°F)
• Density: 1.331; 1.331 g/mL at 25 °C(lit.)
• Refractive Index: 1.458; 1.4580; n20/D 1.458; n20/D 1.458(lit.)
• Hydrophobicity(logP): 2.888

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: ≥97.0% (GC); 95%; 96%; 97%
• Grade: purum
• Linear Formula: CF3OC6H4CHO

DETAILS

Sigma Aldrich - 370606

Packaging
5 g in glass bottle