3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 311548
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)C=O
• InChI: InChI=1S/C12H13ClO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h3,6-8H,1,4-5H2,2H3
• InChIKey: MKZAWABXOVNIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 4-(allyloxy)-3-chloro-5-ethoxybenzaldehyde

Database IDs

• CAS Number: 443291-94-9
• MDL Number: MFCD02256480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.062508
• LogD (pH = 7.4): 3.062508
• Log P: 3.062508
• Molar Refractivity: 64.2845 cm^3
• Polarizability: 24.452532 Å^3
• Polar Surface Area: 35.53 Å^2