2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 9205
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1ccc(c(c1)C=O)OC(F)(F)F
• Canonical SMILES: O=Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
• InChIKey: CPHXLFKIUVVIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-(trifluoromethoxy)benzaldehyde
• Synonyms: 2-Trifluoromethoxybenzaldehyde; 2-(Trifluoromethoxy)benzaldehyde 98%; 2-(Trifluoromethoxy)benzaldehyde; 2-(Trifluoromethoxy)benzaldehyde; 2-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 94651-33-9
• EC Number: 000-000-0
• MDL Number: MFCD00042405
• Beilstein Number: 6137162
• PubChem SID: 160972512; 24877655
• PubChem CID: 2777192

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: 14.258462 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77 °C/20 mmHg(lit.); 77°C/20mm; 77°C/20mm
• Flash Point: 152.6 °F; 67 °C; 67.2°C; 67°C(152°F)
• Density: 1.330; 1.332; 1.332 g/mL at 25 °C(lit.)
• Refractive Index: 1.454; 1.4550; n20/D 1.454(lit.)
• Hydrophobicity(logP): 2.888

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: F3COC6H4CHO

DETAILS

Sigma Aldrich - 529168

Packaging
1, 5 g in glass bottle