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

• ChemBase ID: 39802
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(C(=O)OC)c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1C(=O)OC
• InChI: InChI=1S/C11H10O3/c1-3-8-14-10-7-5-4-6-9(10)11(12)13-2/h1,4-7H,8H2,2H3
• InChIKey: WYKFWIYGJGNLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(prop-2-yn-1-yloxy)benzoate
• IUPAC Traditional name: methyl 2-(prop-2-yn-1-yloxy)benzoate
• Synonyms: Methyl 2-(2-propynyloxy)benzenecarboxylate; Methyl 2-(prop-2-yn-1-yloxy)benzoate

Database IDs

• CAS Number: 59155-84-9
• MDL Number: MFCD06797370
• PubChem SID: 161003109
• PubChem CID: 2763317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0471346
• LogD (pH = 7.4): 2.0471346
• Log P: 2.0471346
• Molar Refractivity: 52.1267 cm^3
• Polarizability: 19.857439 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C @ 0.3 mBar; 100°C/0.3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%