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

• ChemBase ID: 12958
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1c(c(cc(c1)C=O)OC)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C11H10O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h1,4-5,7-8H,6H2,2H3
• InChIKey: PKPPALIWMCCRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5651-83-2
• MDL Number: MFCD02380252
• PubChem SID: 160976265
• PubChem CID: 3144066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5984887
• LogD (pH = 7.4): 1.5984887
• Log P: 1.5984887
• Molar Refractivity: 53.1486 cm^3
• Polarizability: 19.849018 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false