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

• ChemBase ID: 311556
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)C=O
• InChI: InChI=1S/C11H11ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3
• InChIKey: HXTUEFQOQGLKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 428479-97-4
• MDL Number: MFCD02256395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7057002
• LogD (pH = 7.4): 2.7057002
• Log P: 2.7057002
• Molar Refractivity: 59.5359 cm^3
• Polarizability: 22.619274 Å^3
• Polar Surface Area: 35.53 Å^2