3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 9209
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1cc(cc(c1)C=O)OC(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
• InChIKey: FQEVHRCPXFKJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-Trifluoromethoxybenzaldehyde; 3-(Trifluoromethoxy)benzaldehyde 97%; 3-(Trifluoromethoxy)benzaldehyde; 3-(Trifluoromethoxy)benzaldehyde; 3-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 50823-91-1; 52771-21-8
• EC Number: 000-000-0
• MDL Number: MFCD00042406
• Beilstein Number: 7267831
• PubChem SID: 24861413; 160972516
• PubChem CID: 605139

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: 14.256638 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-86 °C/24 mmHg(lit.); 83-86°C/24mm; 83-86°C/24mm
• Flash Point: 163.4 °F; 72°C; 72°C(161°F); 73 °C
• Density: 1.33 g/mL at 25 °C(lit.); 1.330
• Refractive Index: 1.4540; n20/D 1.454(lit.)
• Hydrophobicity(logP): 2.888

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: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: CF3OC6H4CHO

DETAILS

Sigma Aldrich - 346489

Packaging
1, 5 g in glass bottle