3-(4-methoxyphenyl)prop-2-ynoic acid

• ChemBase ID: 311303
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: C(#Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C#CC(=O)O
• InChI: InChI=1S/C10H8O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,1H3,(H,11,12)
• InChIKey: AYEMXGNOKZRIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)prop-2-ynoic acid
• Synonyms: 3-(4-methoxyphenyl)-2-propynoic acid

Database IDs

• CAS Number: 2227-57-8
• MDL Number: MFCD00181523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81330556
• LogD (pH = 7.4): -1.5121788
• Log P: 1.9945326
• Molar Refractivity: 44.9115 cm^3
• Polarizability: 17.788467 Å^3
• Polar Surface Area: 46.53 Å^2