2-(difluoromethoxy)benzaldehyde

• ChemBase ID: 24763
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O(c1c(C=O)cccc1)C(F)F
• Canonical SMILES: O=Cc1ccccc1OC(F)F
• InChI: InChI=1S/C8H6F2O2/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-5,8H
• InChIKey: QPBNHDFPMRENBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)benzaldehyde
• Synonyms: 2-(Difluoromethoxy)benzaldehyde; 2-(Difluoromethoxy)benzaldehyde; 2-(二氟甲氧基)苯甲醛

Database IDs

• CAS Number: 71653-64-0
• MDL Number: MFCD00042251
• Beilstein Number: 389068
• PubChem SID: 160988070; 24870643
• PubChem CID: 2736984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4548352
• LogD (pH = 7.4): 2.4548352
• Log P: 2.4548352
• Molar Refractivity: 39.1141 cm^3
• Polarizability: 14.33419 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216 °C(lit.); 88-90°C/9mm
• Flash Point: 106°C(223°F); 107 °C; 224.6 °F
• Density: 1.284; 1.3 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F2CHOC6H4CHO

DETAILS

Sigma Aldrich - 470155

Packaging
5 g in glass bottle