methyl 4-(prop-2-yn-1-yl)benzoate

• ChemBase ID: 801819
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1(C(=O)OC)ccc(cc1)CC#C
• Canonical SMILES: C#CCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H10O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h1,5-8H,4H2,2H3
• InChIKey: UIPPHEYUBACMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(prop-2-yn-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(prop-2-yn-1-yl)benzoate
• Synonyms: METHYL 4-PROP-2-YNYLBENZOATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5721266
• LogD (pH = 7.4): 2.5721266
• Log P: 2.5721266
• Molar Refractivity: 50.7881 cm^3
• Polarizability: 19.167751 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%