2-(4-bromothiophen-2-yl)acetonitrile

• ChemBase ID: 22255
• Molecular Formular: C6H4BrNS
• Molecular Mass: 202.07166
• Monoisotopic Mass: 200.92478213
• SMILES: c1(cc(cs1)Br)CC#N
• Canonical SMILES: Brc1cc(sc1)CC#N
• InChI: InChI=1S/C6H4BrNS/c7-5-3-6(1-2-8)9-4-5/h3-4H,1H2
• InChIKey: PBIOBPCDJCIIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromothiophen-2-yl)acetonitrile
• Synonyms: 4-Bromothiophene-2-acetonitrile

Database IDs

• CAS Number: 160005-43-6
• MDL Number: MFCD09475422
• PubChem SID: 160985562
• PubChem CID: 15386016

CALCULATED PROPERTIES

• Acid pKa: 11.863667
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3505769
• LogD (pH = 7.4): 2.350562
• Log P: 2.3505769
• Molar Refractivity: 40.8576 cm^3
• Polarizability: 15.471226 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%