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

• ChemBase ID: 18236
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C(#C)COc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OCC#C)C=O
• InChI: InChI=1S/C11H10O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h1,4-5,7-8H,6H2,2H3
• InChIKey: BLMUMRVGOIQZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145654-01-9
• MDL Number: MFCD03001224
• PubChem SID: 160981543
• PubChem CID: 2763327

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: 19.848997 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%