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

• ChemBase ID: 233978
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCC#C
• Canonical SMILES: C#CCOc1c(Cl)cc(cc1OC)C=O
• InChI: InChI=1S/C11H9ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-7H,4H2,2H3
• InChIKey: GZMMTXTYVLJLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-chloro-5-methoxy-4-(prop-2-ynyloxy)benzaldehyde

Database IDs

• MDL Number: MFCD02380235
• PubChem SID: 164289888
• PubChem CID: 2118093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2025332
• LogD (pH = 7.4): 2.2025332
• Log P: 2.2025332
• Molar Refractivity: 57.9534 cm^3
• Polarizability: 21.78241 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%