4-[4-(heptyloxy)phenyl]benzonitrile

• ChemBase ID: 138892
• Molecular Formular: C20H23NO
• Molecular Mass: 293.40272
• Monoisotopic Mass: 293.17796436
• SMILES: CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3
• InChIKey: JPBFKTCKZLMJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(heptyloxy)phenyl]benzonitrile
• IUPAC Traditional name: 4-[4-(heptyloxy)phenyl]benzonitrile
• Synonyms: 4′-(Heptyloxy)-4-biphenylcarbonitrile; 4'-n-Heptyloxy-4-biphenylcarbonitrile; 4-(4'-n-Heptyloxyphenyl)benzonitrile; 4-Cyano-4'-n-heptyloxybiphenyl; 4-氰基-4′-正庚氧基联苯; 4-氰基-4'-正庚氧基联苯

Database IDs

• CAS Number: 52364-72-4
• EC Number: 257-876-4
• MDL Number: MFCD00134146
• PubChem SID: 162233143
• PubChem CID: 104172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.976501
• LogD (pH = 7.4): 5.976501
• Log P: 5.976501
• Molar Refractivity: 91.0556 cm^3
• Polarizability: 36.785885 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 53-55°C; 54-57 °C(lit.)
• Transition Temperature: crystalline phase to nematic phase 54-57 °C; nematic phase to isotropic phase 75 °C

Safety Information

• RTECS: DV1764100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: 97%; 99%
• Linear Formula: CH3(CH2)6OC6H4C6H4CN