3-chloro-4-(difluoromethoxy)-5-methoxybenzaldehyde

• ChemBase ID: 234480
• Molecular Formular: C9H7ClF2O3
• Molecular Mass: 236.5998864
• Monoisotopic Mass: 236.0051782
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OC(F)F
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)OC)OC(F)F
• InChI: InChI=1S/C9H7ClF2O3/c1-14-7-3-5(4-13)2-6(10)8(7)15-9(11)12/h2-4,9H,1H3
• InChIKey: RVOXHQRAIULOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(difluoromethoxy)-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4-(difluoromethoxy)-5-methoxybenzaldehyde
• Synonyms: 3-chloro-4-(difluoromethoxy)-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD05270919
• PubChem SID: 164290390
• PubChem CID: 2104077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9012086
• LogD (pH = 7.4): 2.9012086
• Log P: 2.9012086
• Molar Refractivity: 50.3821 cm^3
• Polarizability: 18.911201 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%