2-{[3-(trifluoromethyl)phenyl]methoxy}naphthalene-1-carbaldehyde

• ChemBase ID: 42211
• Molecular Formular: C19H13F3O2
• Molecular Mass: 330.3005296
• Monoisotopic Mass: 330.08676432
• SMILES: c1ccc2c(c1)ccc(c2C=O)OCc1cccc(c1)C(F)(F)F
• Canonical SMILES: O=Cc1c(OCc2cccc(c2)C(F)(F)F)ccc2c1cccc2
• InChI: InChI=1S/C19H13F3O2/c20-19(21,22)15-6-3-4-13(10-15)12-24-18-9-8-14-5-1-2-7-16(14)17(18)11-23/h1-11H,12H2
• InChIKey: QVYBAIFKYHLJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methoxy}naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]methoxy}naphthalene-1-carbaldehyde
• Synonyms: 2-{[3-(Trifluoromethyl)benzyl]oxy}-1-naphthaldehyde

Database IDs

• CAS Number: 866133-96-2
• MDL Number: MFCD04126040
• PubChem SID: 162046974
• PubChem CID: 1485648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1198754
• LogD (pH = 7.4): 5.1198754
• Log P: 5.1198754
• Molar Refractivity: 86.1417 cm^3
• Polarizability: 32.755573 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112 - 113 °C; 112-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%