8-bromoquinoline-4-carbonitrile

• ChemBase ID: 52793
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: c1cc(c2c(c1)c(ccn2)C#N)Br
• Canonical SMILES: N#Cc1ccnc2c1cccc2Br
• InChI: InChI=1S/C10H5BrN2/c11-9-3-1-2-8-7(6-12)4-5-13-10(8)9/h1-5H
• InChIKey: UCDBLYHPJMMFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-4-carbonitrile
• IUPAC Traditional name: 8-bromoquinoline-4-carbonitrile
• Synonyms: 8-Bromoquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD12024578
• PubChem SID: 162057556
• PubChem CID: 46835718

CALCULATED PROPERTIES

• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7557492
• LogD (pH = 7.4): 2.7557492
• Log P: 2.7557492
• Molar Refractivity: 53.3237 cm^3
• Polarizability: 21.476181 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%