(2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enoic acid

• ChemBase ID: 44191
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c12c(c(ccc1/C=C/C(=O)O)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)/C=C/C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-8-6-10(7-9-14(15)16)11-4-2-3-5-12(11)13/h2-9H,1H3,(H,15,16)/b9-7+
• InChIKey: BDWSMCXLZKKQFV-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enoic acid; 3-(4-methoxynaphthalen-1-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enoic acid; 3-(4-methoxynaphthalen-1-yl)prop-2-enoic acid
• Synonyms: 3-(4-Methoxy-1-naphthyl)acrylic acid; 3-(4-Methoxynaphth-1-yl)-2-propenoic acid

Database IDs

• CAS Number: 15971-30-9
• MDL Number: MFCD00156955
• PubChem SID: 162048954
• PubChem CID: 5945314

CALCULATED PROPERTIES

• Acid pKa: 4.422189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8567458
• LogD (pH = 7.4): 0.09709383
• Log P: 2.9678917
• Molar Refractivity: 65.9733 cm^3
• Polarizability: 26.230894 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C; 225°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%