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

• ChemBase ID: 295854
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(#N)c1ccc(cc1)C1OCC(CO1)CCC
• Canonical SMILES: CCCC1COC(OC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C14H17NO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12,14H,2-3,9-10H2,1H3
• InChIKey: GQPFCPRCGONDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80285-16-1
• EC Number: 279-441-8
• MDL Number: MFCD00799426
• PubChem SID: 180681385
• PubChem CID: 173265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.240917
• LogD (pH = 7.4): 3.240917
• Log P: 3.240917
• Molar Refractivity: 65.6426 cm^3
• Polarizability: 25.692295 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 99+%