4-[4-(octyloxy)phenyl]benzonitrile

• ChemBase ID: 150881
• Molecular Formular: C21H25NO
• Molecular Mass: 307.4293
• Monoisotopic Mass: 307.19361443
• SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
• InChIKey: GPGGNNIMKOVSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(octyloxy)phenyl]benzonitrile
• IUPAC Traditional name: 4-[4-(octyloxy)phenyl]benzonitrile
• Synonyms: 4′-(Octyloxy)-4-biphenylcarbonitrile; 4'-(OCTYLOXY)-4-BIPHENYLCARBONITRILE; 对氰基辛氧基联苯

Database IDs

• CAS Number: 52364-73-5
• EC Number: 257-878-5
• MDL Number: MFCD00075145
• PubChem SID: 24860561; 162245041
• PubChem CID: 104173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4210696
• LogD (pH = 7.4): 6.4210696
• Log P: 6.4210696
• Molar Refractivity: 95.6566 cm^3
• Polarizability: 38.632896 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 51-77 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: DV1764500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7OC6H4C6H4CN

DETAILS

Sigma Aldrich - 338672

Packaging
1 g in glass bottle
250 mg in glass bottle