1-methyl-2-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271519
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#C)COc1c(C)cccc1
• Canonical SMILES: C#CCOc1ccccc1C
• InChI: InChI=1S/C10H10O/c1-3-8-11-10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3
• InChIKey: OLTSDELLNSPMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-methyl-2-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-methyl-2-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD14631203
• PubChem SID: 164327429
• PubChem CID: 12360517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.557079
• LogD (pH = 7.4): 2.557079
• Log P: 2.557079
• Molar Refractivity: 45.1426 cm^3
• Polarizability: 17.211761 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%