1-phenylcyclobutane-1-carbonitrile

• ChemBase ID: 269670
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: N#CC1(c2ccccc2)CCC1
• Canonical SMILES: N#CC1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H11N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
• InChIKey: DHIDUDPFTZJPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-phenylcyclobutane-1-carbonitrile
• Synonyms: 1-phenylcyclobutane-1-carbonitrile; 1-Phenylcyclobutanecarbonitrile

Database IDs

• CAS Number: 14377-68-5
• MDL Number: MFCD00019258
• PubChem SID: 164325580
• PubChem CID: 84400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7487862
• LogD (pH = 7.4): 2.7487862
• Log P: 2.7487862
• Molar Refractivity: 48.2192 cm^3
• Polarizability: 18.66632 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%; 95+%; 98%