4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile

• ChemBase ID: 295823
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: C(#N)c1ccc(cc1)C1OCC(CO1)CCCCC
• Canonical SMILES: CCCCCC1COC(OC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
• InChIKey: SSXIKUCDZOQOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
• IUPAC Traditional name: 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
• Synonyms: 2-(4-Cyanophenyl)-5-n-pentyl-1,3-dioxane; 2-(4-氰基苯基)-5-正戊基-1,3-二氧杂环乙烷

Database IDs

• CAS Number: 74800-62-7
• EC Number: 278-001-2
• MDL Number: MFCD00429471
• PubChem SID: 180681354
• PubChem CID: 543324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1300545
• LogD (pH = 7.4): 4.1300545
• Log P: 4.1300545
• Molar Refractivity: 74.8446 cm^3
• Polarizability: 29.377298 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99+%