4-(difluoromethoxy)-3,5-dimethylbenzaldehyde

• ChemBase ID: 234797
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: c1(c(cc(cc1C)C=O)C)OC(F)F
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OC(F)F
• InChI: InChI=1S/C10H10F2O2/c1-6-3-8(5-13)4-7(2)9(6)14-10(11)12/h3-5,10H,1-2H3
• InChIKey: IBHMZDWYOXJTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3,5-dimethylbenzaldehyde
• Synonyms: 4-(difluoromethoxy)-3,5-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06337022
• PubChem SID: 164290707
• PubChem CID: 2120281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.481678
• LogD (pH = 7.4): 3.481678
• Log P: 3.481678
• Molar Refractivity: 49.1965 cm^3
• Polarizability: 17.807049 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%