(2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enal

• ChemBase ID: 173056
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c12c(c(ccc1/C=C/C=O)OC)cccc2
• Canonical SMILES: O=C/C=C/c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C14H12O2/c1-16-14-9-8-11(5-4-10-15)12-6-2-3-7-13(12)14/h2-10H,1H3/b5-4+
• InChIKey: HLJSNSPHGJFGKT-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(4-methoxynaphthalen-1-yl)prop-2-enal
• Synonyms: 3-(4-Methoxy-1-naphthalenyl)-2-propenal; 4-Methoxy-1-naphthaleneacrolein

Database IDs

• CAS Number: 858461-16-2
• PubChem SID: 164228966
• PubChem CID: 20510522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8092754
• LogD (pH = 7.4): 2.8092754
• Log P: 2.8092754
• Molar Refractivity: 65.0479 cm^3
• Polarizability: 25.847837 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

DETAILS

Toronto Research Chemicals - M264675

4-Methoxy-1-naphthaleneacrolein is a side product in the preparation of 3-Hydroxy Benzopyrene (H829400). 4-Methoxy-1-naphthaleneacrolein is used in the synthesis of 1,4-diarylbutadienes.