4-[4-(pentyloxy)phenyl]benzonitrile

• ChemBase ID: 77103
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: O(c1ccc(cc1)c1ccc(cc1)C#N)CCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3
• InChIKey: RDISTOCQRJJICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pentyloxy)phenyl]benzonitrile
• IUPAC Traditional name: 4-[4-(pentyloxy)phenyl]benzonitrile
• Synonyms: 4′-(Pentyloxy)-4-biphenylcarbonitrile; 4'-Pentyloxy-[1,1'-biphenyl]-4-carbonitrile; 4-Pentyloxy-[1,1'-biphenyl]-4'-carbonitrile; 4-n-Pentyloxy-4-phenylcarbonitrile; 4-(4-n-Pentyloxyphenyl)benzonitrile; 4-Cyano-4'-n-pentyloxybiphenyl; 4′-(戊氧基)-4-联苯甲腈; 4-氰基-4'-戊氧基联苯

Database IDs

• CAS Number: 52364-71-3
• EC Number: 257-875-9
• MDL Number: MFCD00074879
• PubChem SID: 162041977; 24859382
• PubChem CID: 104171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0873637
• LogD (pH = 7.4): 5.0873637
• Log P: 5.0873637
• Molar Refractivity: 81.8536 cm^3
• Polarizability: 33.091873 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 48°C cloudy
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DV1764550
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3(CH2)4OC6H4C6H4CN

DETAILS

Sigma Aldrich - 328529

Packaging
1 g in glass bottle