3-chloro-5-methyl-2-propoxybenzaldehyde

• ChemBase ID: 50145
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(c(c(cc(c1)C)Cl)OCCC)C=O
• Canonical SMILES: CCCOc1c(Cl)cc(cc1C=O)C
• InChI: InChI=1S/C11H13ClO2/c1-3-4-14-11-9(7-13)5-8(2)6-10(11)12/h5-7H,3-4H2,1-2H3
• InChIKey: YCWRMNMPMWZWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-methyl-2-propoxybenzaldehyde
• Synonyms: 3-Chloro-5-methyl-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246360
• PubChem SID: 162054908
• PubChem CID: 53409734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5248733
• LogD (pH = 7.4): 3.5248733
• Log P: 3.5248733
• Molar Refractivity: 58.2238 cm^3
• Polarizability: 22.083155 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