[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methanol

• ChemBase ID: 39801
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(c(ccc(c1)Cl)OCC#C)CO
• Canonical SMILES: C#CCOc1ccc(cc1CO)Cl
• InChI: InChI=1S/C10H9ClO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6,12H,5,7H2
• InChIKey: ZTILAKKALACTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methanol
• IUPAC Traditional name: [5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methanol
• Synonyms: [5-Chloro-2-(2-propynyloxy)phenyl]methanol

Database IDs

• MDL Number: MFCD03001217
• PubChem SID: 161003108
• PubChem CID: 2763316

CALCULATED PROPERTIES

• Acid pKa: 14.566347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8803525
• LogD (pH = 7.4): 1.8803525
• Log P: 1.8803525
• Molar Refractivity: 51.7221 cm^3
• Polarizability: 19.761452 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58 °C; 55-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%