5-chloro-2-(difluoromethoxy)benzaldehyde

• ChemBase ID: 97180
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: O=Cc1cc(ccc1OC(F)F)Cl
• Canonical SMILES: O=Cc1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C8H5ClF2O2/c9-6-1-2-7(13-8(10)11)5(3-6)4-12/h1-4,8H
• InChIKey: FRNLODWJIKMPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(difluoromethoxy)benzaldehyde
• Synonyms: 5-Chloro-2-(difluoromethoxy)benzaldehyde 98%; 5-chloro-2-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD03412195
• PubChem SID: 162083792
• PubChem CID: 4770949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0588799
• LogD (pH = 7.4): 3.0588799
• Log P: 3.0588799
• Molar Refractivity: 43.9189 cm^3
• Polarizability: 16.320148 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-16°C
• Boiling Point: 82-83°C/0.03mm
• Hydrophobicity(logP): 2.975

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 95%