2-(naphthalen-2-yl)-2-(pentyloxy)acetonitrile

• ChemBase ID: 154307
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: CCCCCOC(C#N)c1ccc2ccccc2c1
• Canonical SMILES: CCCCCOC(c1ccc2c(c1)cccc2)C#N
• InChI: InChI=1S/C17H19NO/c1-2-3-6-11-19-17(13-18)16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17H,2-3,6,11H2,1H3
• InChIKey: AFNOPYUTGOKTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)-2-(pentyloxy)acetonitrile
• IUPAC Traditional name: 2-(naphthalen-2-yl)-2-(pentyloxy)acetonitrile
• Synonyms: α-Pentyloxy-2-naphthaleneacetonitrile; 2-(2-Naphthyl)-2-(pentyloxy)acetonitrile

Database IDs

• CAS Number: 500372-26-9
• MDL Number: MFCD08277006
• PubChem SID: 24868302; 162248446
• PubChem CID: 10400018

CALCULATED PROPERTIES

• Acid pKa: 14.93591
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3548555
• LogD (pH = 7.4): 4.3548555
• Log P: 4.3548555
• Molar Refractivity: 77.3591 cm^3
• Polarizability: 31.329847 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 355 nm; λem 368 nm in methanol

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C17H19NO