(2E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 249537
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N#CCOc1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: N#CCOc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H9NO3/c12-7-8-15-10-4-1-9(2-5-10)3-6-11(13)14/h1-6H,8H2,(H,13,14)/b6-3+
• InChIKey: QQNDRZWCSPILDT-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(cyanomethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD06655887
• PubChem SID: 164305447
• PubChem CID: 6235488

CALCULATED PROPERTIES

• Molar Refractivity: 54.587 cm^3
• Polarizability: 20.41651 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5406935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4381724
• LogD (pH = 7.4): -1.8484814
• Log P: 1.5143472

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%