2-[(2,4-dichlorophenyl)methoxy]naphthalene-1-carbaldehyde

• ChemBase ID: 40451
• Molecular Formular: C18H12Cl2O2
• Molecular Mass: 331.19268
• Monoisotopic Mass: 330.02143498
• SMILES: c1(c2c(ccc1OCc1c(cc(cc1)Cl)Cl)cccc2)C=O
• Canonical SMILES: O=Cc1c(OCc2ccc(cc2Cl)Cl)ccc2c1cccc2
• InChI: InChI=1S/C18H12Cl2O2/c19-14-7-5-13(17(20)9-14)11-22-18-8-6-12-3-1-2-4-15(12)16(18)10-21/h1-10H,11H2
• InChIKey: MBLSKTHLXLXJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)methoxy]naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)methoxy]naphthalene-1-carbaldehyde
• Synonyms: 2-[(2,4-Dichlorobenzyl)oxy]-1-naphthaldehyde

Database IDs

• MDL Number: MFCD00202630
• PubChem SID: 162045214
• PubChem CID: 737537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.450116
• LogD (pH = 7.4): 5.450116
• Log P: 5.450116
• Molar Refractivity: 89.7776 cm^3
• Polarizability: 35.566887 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%