1-(3-bromophenyl)cyclopentane-1-carbonitrile

• ChemBase ID: 798809
• Molecular Formular: C12H12BrN
• Molecular Mass: 250.13438
• Monoisotopic Mass: 249.01531139
• SMILES: C1(CCCC1)(C#N)c1cc(ccc1)Br
• Canonical SMILES: N#CC1(CCCC1)c1cccc(c1)Br
• InChI: InChI=1S/C12H12BrN/c13-11-5-3-4-10(8-11)12(9-14)6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: QHQZRWPINSOWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(3-bromophenyl)cyclopentanecarbonitrile

Database IDs

• CAS Number: 143328-18-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9621077
• LogD (pH = 7.4): 3.9621077
• Log P: 3.9621077
• Molar Refractivity: 60.443 cm^3
• Polarizability: 23.210684 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%