4-[4-(hexyloxy)phenyl]benzonitrile

• ChemBase ID: 150809
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: CCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
• InChIKey: YUYXUPYNSOFWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hexyloxy)phenyl]benzonitrile
• IUPAC Traditional name: 4-[4-(hexyloxy)phenyl]benzonitrile
• Synonyms: 4′-(Hexyloxy)-4-biphenylcarbonitrile; 4′-(己氧基)-4-联苯甲腈

Database IDs

• CAS Number: 41424-11-7
• EC Number: 255-358-2
• MDL Number: MFCD00134145
• PubChem SID: 24860560; 162244969
• PubChem CID: 162465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5319324
• LogD (pH = 7.4): 5.5319324
• Log P: 5.5319324
• Molar Refractivity: 86.4546 cm^3
• Polarizability: 34.938877 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 56-58 °C(lit.)
• Transition Temperature: crystalline phase to nematic phase 56 °C; nematic phase to isotropic phase 76 °C

Safety Information

• RTECS: DV1764200
• 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: 96%
• Linear Formula: CH3(CH2)5OC6H4C6H4CN

DETAILS

Sigma Aldrich - 338656

Packaging
1 g in glass bottle