1-(2-bromophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799048
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: C1(CC1)(C#N)c1c(cccc1)Br
• Canonical SMILES: N#CC1(CC1)c1ccccc1Br
• InChI: InChI=1S/C10H8BrN/c11-9-4-2-1-3-8(9)10(7-12)5-6-10/h1-4H,5-6H2
• InChIKey: QGRRKIFTSXBLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2-bromophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(2-bromophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-75-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0729704
• LogD (pH = 7.4): 3.0729704
• Log P: 3.0729704
• Molar Refractivity: 51.241 cm^3
• Polarizability: 19.565655 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%