2-[(4-bromophenyl)methylidene]propanedinitrile

• ChemBase ID: 42727
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: C(=Cc1ccc(Br)cc1)(C#N)C#N
• Canonical SMILES: N#CC(=Cc1ccc(cc1)Br)C#N
• InChI: InChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
• InChIKey: MYMFYWGVTXOLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(4-bromophenyl)methylidene]propanedinitrile
• Synonyms: 2-[(4-Bromophenyl)methylene]malononitrile

Database IDs

• CAS Number: 2826-24-6
• MDL Number: MFCD00176213
• PubChem SID: 162047490
• PubChem CID: 219340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.941313
• LogD (pH = 7.4): 2.941313
• Log P: 2.941313
• Molar Refractivity: 54.7156 cm^3
• Polarizability: 19.99531 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%