1-(3-bromophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 293056
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: N#CC1(c2cccc(Br)c2)CC1
• Canonical SMILES: N#CC1(CC1)c1cccc(c1)Br
• InChI: InChI=1S/C10H8BrN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5H2
• InChIKey: VHNBUFCWKWBTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(3-Bromophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-83-1
• MDL Number: MFCD07374414
• PubChem SID: 180678587
• PubChem CID: 20026178

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: 19.564833 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%