(2E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoic acid

• ChemBase ID: 249560
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(/C=C/c1cc2c(cc(cc2)OC)cc1)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)/C=C/C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-6-5-11-8-10(3-7-14(15)16)2-4-12(11)9-13/h2-9H,1H3,(H,15,16)/b7-3+
• InChIKey: XWGUEUJOVZAMMF-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-methoxy-2-naphthyl)acrylic acid

Database IDs

• CAS Number: 3453-39-2
• MDL Number: MFCD03002866
• PubChem SID: 164305470
• PubChem CID: 6235493

CALCULATED PROPERTIES

• Acid pKa: 4.2183914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6665967
• LogD (pH = 7.4): -0.05296672
• Log P: 2.9678917
• Molar Refractivity: 65.9733 cm^3
• Polarizability: 26.22597 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%