(2E)-3-[2-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 311873
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(=C\C(=O)O)/c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C12H12O3/c1-2-9-15-11-6-4-3-5-10(11)7-8-12(13)14/h2-8H,1,9H2,(H,13,14)/b8-7+
• InChIKey: JNLHYSQRNTVMGI-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(allyloxy)phenyl]acrylic acid

Database IDs

• CAS Number: 91963-08-5
• MDL Number: MFCD02257380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.458891
• LogD (pH = 7.4): -0.2735184
• Log P: 2.7096648
• Molar Refractivity: 58.6858 cm^3
• Polarizability: 22.151278 Å^3
• Polar Surface Area: 46.53 Å^2