1-(naphthalen-2-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 78659
• Molecular Formular: C19H14O
• Molecular Mass: 258.31386
• Monoisotopic Mass: 258.10446507
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H14O/c20-19(13-10-15-6-2-1-3-7-15)18-12-11-16-8-4-5-9-17(16)14-18/h1-14H
• InChIKey: DAJQCRGTLOLIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)-3-phenylprop-2-en-1-one; (2E)-1-(naphthalen-2-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(naphthalen-2-yl)-3-phenylprop-2-en-1-one; (2E)-1-(naphthalen-2-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(2-naphthyl)-3-phenylprop-2-en-1-one; trans-1-(2-Naphthyl)-3-phenyl-2-propen-1-one; 反式-1-(2-萘基)-3-苯基-2-丙烯-1-酮

Database IDs

• CAS Number: 53744-34-6
• MDL Number: MFCD00115206
• PubChem SID: 162043422
• PubChem CID: 5355551

CALCULATED PROPERTIES

• Acid pKa: 16.832254
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.879802
• LogD (pH = 7.4): 4.879802
• Log P: 4.879802
• Molar Refractivity: 83.3272 cm^3
• Polarizability: 33.027737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H14O