4-(difluoromethoxy)benzaldehyde

• ChemBase ID: 9632
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(Oc1ccc(C=O)cc1)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H
• InChIKey: ZWCXOJYJJINQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)benzaldehyde
• Synonyms: 1-(Difluoromethoxy)-4-formylbenzene; 4-(Difluoromethoxy)benzaldehyde 98%; 4-(Difluoromethoxy)benzaldehyde; 4-(Difluoromethoxy)benzaldehyde; 4-(二氟甲氧基)苯甲醛

Database IDs

• CAS Number: 73960-07-3
• EC Number: 277-653-5
• MDL Number: MFCD00042252
• Beilstein Number: 3049286
• PubChem SID: 24870638; 160972939
• PubChem CID: 2736986

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: 14.331884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222 °C(lit.); 222°C; 58-60°C/0.5mm
• Flash Point: 108°C; 108°C(226°F); 109 °C; 228.2 °F
• Density: 1.295; 1.302; 1.302 g/mL at 25 °C(lit.)
• Refractive Index: 1.504; 1.5040; n20/D 1.503(lit.)

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: 26-37
• 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: 95%; 97%; 98%
• Linear Formula: F2CHOC6H4CHO

DETAILS

Sigma Aldrich - 470112

Packaging
1, 5 g in glass bottle