5-bromo-2-(cyanomethyl)benzonitrile

• ChemBase ID: 67058
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: c1(c(cc(cc1)Br)C#N)CC#N
• Canonical SMILES: N#CCc1ccc(cc1C#N)Br
• InChI: InChI=1S/C9H5BrN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2
• InChIKey: JFJQZQISHKWUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(cyanomethyl)benzonitrile
• IUPAC Traditional name: 5-bromo-2-(cyanomethyl)benzonitrile
• Synonyms: 4-Bromo-2-cyanobenzeneacetonitrile

Database IDs

• CAS Number: 925672-89-5
• MDL Number: MFCD09999218
• PubChem SID: 162032794
• PubChem CID: 52987741

CALCULATED PROPERTIES

• Acid pKa: 12.144527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2937918
• LogD (pH = 7.4): 2.293784
• Log P: 2.2937918
• Molar Refractivity: 49.6893 cm^3
• Polarizability: 18.501314 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%