3-(difluoromethoxy)benzaldehyde

• ChemBase ID: 9619
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1ccc(cc1C=O)OC(F)F
• Canonical SMILES: O=Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
• InChIKey: HFIUSWPRDIPIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-(difluoromethoxy)benzaldehyde
• Synonyms: 3-(Difluoromethoxy)benzaldehyde; 3-(Difluoromethoxy)benzaldehyde; 1-(Difluoromethoxy)-3-formylbenzene; 3-(Difluoromethoxy)benzaldehyde 98%; 3-(二氟甲氧)苯甲醛

Database IDs

• CAS Number: 85684-61-3
• EC Number: None
• MDL Number: MFCD00236222
• PubChem SID: 160972926
• PubChem CID: 2736985

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: 14.332353 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.225

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 97%