methyl 2-ethynylbenzoate

• ChemBase ID: 814507
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1(C(=O)OC)c(cccc1)C#C
• Canonical SMILES: COC(=O)c1ccccc1C#C
• InChI: InChI=1S/C10H8O2/c1-3-8-6-4-5-7-9(8)10(11)12-2/h1,4-7H,2H3
• InChIKey: LBMDZNOARBBHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethynylbenzoate
• IUPAC Traditional name: methyl 2-ethynylbenzoate
• Synonyms: methyl 2-ethynylbenzoate

Database IDs

• CAS Number: 33577-99-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.127558
• LogD (pH = 7.4): 2.127558
• Log P: 2.127558
• Molar Refractivity: 43.2556 cm^3
• Polarizability: 17.321987 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%