2-bromothiophene-3-carbonitrile

• ChemBase ID: 75897
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: s1ccc(c1Br)C#N
• Canonical SMILES: Brc1sccc1C#N
• InChI: InChI=1S/C5H2BrNS/c6-5-4(3-7)1-2-8-5/h1-2H
• InChIKey: GHMDOVNPFWGFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromothiophene-3-carbonitrile
• IUPAC Traditional name: 2-bromothiophene-3-carbonitrile
• Synonyms: 2-bromothiophene-3-carbonitrile; 2-Bromo-3-cyanothiophene; 2-Bromothiophene-3-carbonitrile 97%

Database IDs

• CAS Number: 56182-43-5
• MDL Number: MFCD09064981
• PubChem SID: 162040815
• PubChem CID: 12079026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5445325
• LogD (pH = 7.4): 2.5445325
• Log P: 2.5445325
• Molar Refractivity: 35.6681 cm^3
• Polarizability: 13.852804 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: 97%