5-(2-bromoacetyl)thiophene-2-carbonitrile

• ChemBase ID: 87389
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: s1c(ccc1C#N)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(s1)C#N
• InChI: InChI=1S/C7H4BrNOS/c8-3-6(10)7-2-1-5(4-9)11-7/h1-2H,3H2
• InChIKey: LUKVPYYHLIYJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoacetyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(2-bromoacetyl)thiophene-2-carbonitrile
• Synonyms: 2-(Bromoacetyl)-5-cyanothiophene; 2-Bromo-1-(5-cyanothien-2-yl)ethan-1-one; 5-(Bromoacetyl)thiophene-2-carbonitrile

Database IDs

• CAS Number: 496879-84-6
• MDL Number: MFCD09965520
• PubChem SID: 162074492
• PubChem CID: 11218461

CALCULATED PROPERTIES

• Acid pKa: 14.168614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1551495
• LogD (pH = 7.4): 2.1551492
• Log P: 2.1551495
• Molar Refractivity: 46.5931 cm^3
• Polarizability: 17.517294 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-111.5°C

Safety Information

• Storage Warning: Corrosive/Toxic/Light Sensitive/Keep Cold

Product Information

• Purity: 97%