(2E)-3-[5-bromo-2-(2-ethoxyethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 264857
• Molecular Formular: C13H15BrO4
• Molecular Mass: 315.1598
• Monoisotopic Mass: 314.01537096
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)Br)OCCOCC
• Canonical SMILES: CCOCCOc1ccc(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C13H15BrO4/c1-2-17-7-8-18-12-5-4-11(14)9-10(12)3-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-3+
• InChIKey: SDVYWIMANYOVDJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-bromo-2-(2-ethoxyethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-bromo-2-(2-ethoxyethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-bromo-2-(2-ethoxyethoxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD12070734
• PubChem SID: 164320767
• PubChem CID: 43457298

CALCULATED PROPERTIES

• Acid pKa: 3.1126642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69811857
• LogD (pH = 7.4): -0.40258694
• Log P: 3.0570002
• Molar Refractivity: 72.938 cm^3
• Polarizability: 27.800064 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%