4-bromo-2-(cyanomethyl)benzonitrile

• ChemBase ID: 67056
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: c1(c(ccc(c1)Br)C#N)CC#N
• Canonical SMILES: N#CCc1cc(Br)ccc1C#N
• InChI: InChI=1S/C9H5BrN2/c10-9-2-1-8(6-12)7(5-9)3-4-11/h1-2,5H,3H2
• InChIKey: ULEYEDQUDZWJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925672-88-4
• MDL Number: MFCD09999213
• PubChem SID: 162032792
• PubChem CID: 16049916

CALCULATED PROPERTIES

• Acid pKa: 11.91845
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2937915
• LogD (pH = 7.4): 2.2937787
• Log P: 2.2937918
• Molar Refractivity: 49.6893 cm^3
• Polarizability: 18.501087 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+%; 97%