3-chloro-6-methoxy-2,4-dimethylbenzaldehyde

• ChemBase ID: 50120
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(c(c(cc1OC)C)Cl)C)C=O
• Canonical SMILES: COc1cc(C)c(c(c1C=O)C)Cl
• InChI: InChI=1S/C10H11ClO2/c1-6-4-9(13-3)8(5-12)7(2)10(6)11/h4-5H,1-3H3
• InChIKey: ZIKUJKJGSYOYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxy-2,4-dimethylbenzaldehyde
• IUPAC Traditional name: 3-chloro-6-methoxy-2,4-dimethylbenzaldehyde
• Synonyms: 3-Chloro-6-methoxy-2,4-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246298
• PubChem SID: 162054883
• PubChem CID: 13827198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1589644
• LogD (pH = 7.4): 3.1589644
• Log P: 3.1589644
• Molar Refractivity: 53.9924 cm^3
• Polarizability: 20.147255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false