3-[(2-methylprop-2-en-1-yl)oxy]benzoic acid

• ChemBase ID: 307787
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)O
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6H,1,7H2,2H3,(H,12,13)
• InChIKey: DGQJTZUEILCDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]benzoic acid
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]benzoic acid

Database IDs

• CAS Number: 149609-84-7
• MDL Number: MFCD06801095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78167677
• LogD (pH = 7.4): -0.797043
• Log P: 2.4477684
• Molar Refractivity: 53.2221 cm^3
• Polarizability: 20.453806 Å^3
• Polar Surface Area: 46.53 Å^2