[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methanol

• ChemBase ID: 39686
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(#C)COc1c(cc(cc1)CO)OC
• Canonical SMILES: C#CCOc1ccc(cc1OC)CO
• InChI: InChI=1S/C11H12O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h1,4-5,7,12H,6,8H2,2H3
• InChIKey: FCMRZOCPIJXDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methanol
• IUPAC Traditional name: [3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methanol
• Synonyms: [3-Methoxy-4-(2-propynyloxy)phenyl]methanol

Database IDs

• MDL Number: MFCD03001222
• PubChem SID: 161002993
• PubChem CID: 2763324

CALCULATED PROPERTIES

• Acid pKa: 14.946207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1186366
• LogD (pH = 7.4): 1.1186366
• Log P: 1.1186366
• Molar Refractivity: 53.3805 cm^3
• Polarizability: 20.407782 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%