3-chloro-2,4-dimethyl-6-propoxybenzaldehyde

• ChemBase ID: 50122
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(c(c(c(cc1OCCC)C)Cl)C)C=O
• Canonical SMILES: CCCOc1cc(C)c(c(c1C=O)C)Cl
• InChI: InChI=1S/C12H15ClO2/c1-4-5-15-11-6-8(2)12(13)9(3)10(11)7-14/h6-7H,4-5H2,1-3H3
• InChIKey: QDEJUKLFLGRPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-dimethyl-6-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-2,4-dimethyl-6-propoxybenzaldehyde
• Synonyms: 3-Chloro-2,4-dimethyl-6-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246167
• PubChem SID: 162054885
• PubChem CID: 53409718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.038295
• LogD (pH = 7.4): 4.038295
• Log P: 4.038295
• Molar Refractivity: 63.265 cm^3
• Polarizability: 23.818659 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false