methyl (2E)-4-[(1-formylnaphthalen-2-yl)oxy]but-2-enoate

• ChemBase ID: 41312
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(c2c(ccc1OC/C=C/C(=O)OC)cccc2)C=O
• Canonical SMILES: COC(=O)/C=C/COc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C16H14O4/c1-19-16(18)7-4-10-20-15-9-8-12-5-2-3-6-13(12)14(15)11-17/h2-9,11H,10H2,1H3/b7-4+
• InChIKey: YYQGSISCSZDITA-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-4-[(1-formylnaphthalen-2-yl)oxy]but-2-enoate
• IUPAC Traditional name: methyl (2E)-4-[(1-formylnaphthalen-2-yl)oxy]but-2-enoate
• Synonyms: Methyl 4-[(1-formyl-2-naphthyl)oxy]-2-butenoate

Database IDs

• CAS Number: 174633-84-2
• MDL Number: MFCD00231679
• PubChem SID: 162046075
• PubChem CID: 5706831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0541692
• LogD (pH = 7.4): 3.0541692
• Log P: 3.0541692
• Molar Refractivity: 76.8028 cm^3
• Polarizability: 30.137629 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101 °C; 98-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%