3,5-dichloro-2-propoxybenzaldehyde

• ChemBase ID: 50082
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(c(c(cc(c1)Cl)Cl)OCCC)C=O
• Canonical SMILES: CCCOc1c(Cl)cc(cc1C=O)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12/h4-6H,2-3H2,1H3
• InChIKey: VJNZXPOJKAGGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-propoxybenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-2-propoxybenzaldehyde
• Synonyms: 3,5-Dichloro-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246855
• PubChem SID: 162054845
• PubChem CID: 43515945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6154966
• LogD (pH = 7.4): 3.6154966
• Log P: 3.6154966
• Molar Refractivity: 57.9874 cm^3
• Polarizability: 22.240013 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