4-{4-[(2S)-2-methylbutoxy]phenyl}benzonitrile

• ChemBase ID: 138056
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: CC[C@H](C)COc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CC[C@@H](COc1ccc(cc1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m0/s1
• InChIKey: WBUQBWQWNDKJJR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2S)-2-methylbutoxy]phenyl}benzonitrile
• IUPAC Traditional name: 4-{4-[(2S)-2-methylbutoxy]phenyl}benzonitrile
• Synonyms: (S)-(+)-4′-(2-Methylbutoxy)-4-biphenylcarbonitrile; (S)-(+)-4′-(2-甲基丁氧基)-4-联二苯腈

Database IDs

• CAS Number: 58600-86-5
• EC Number: 261-360-4
• MDL Number: MFCD00192278
• PubChem SID: 162232315; 24865493
• PubChem CID: 688216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.007768
• LogD (pH = 7.4): 5.007768
• Log P: 5.007768
• Molar Refractivity: 81.7242 cm^3
• Polarizability: 33.09186 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-55 °C(lit.)
• Optical Rotation: [α]20/D +12°, c = 1 in methanol

Safety Information

• 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: H302-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: C2H5CH(CH3)CH2OC6H4C6H4CN