(2E)-3-(5-methylfuran-2-yl)prop-2-enoic acid

• ChemBase ID: 35864
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: o1c(/C=C/C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(o1)/C=C/C(=O)O
• InChI: InChI=1S/C8H8O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-5H,1H3,(H,9,10)/b5-4+
• InChIKey: CQCKLDAUFPKXPU-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-methylfuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-methylfuran-2-yl)prop-2-enoic acid
• Synonyms: 3-(5-Methyl-furan-2-yl)-acrylic acid; (2E)-3-(5-Methyl-2-furyl)acrylic acid

Database IDs

• CAS Number: 14779-25-0
• MDL Number: MFCD00186942
• PubChem SID: 160999171
• PubChem CID: 766922

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5597186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5383012
• LogD (pH = 7.4): -1.9607823
• Log P: 1.3958942
• Molar Refractivity: 40.6005 cm^3
• Polarizability: 14.867008 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%