2-bromo-3-isocyanatothiophene

• ChemBase ID: 101379
• Molecular Formular: C5H2BrNOS
• Molecular Mass: 204.04448
• Monoisotopic Mass: 202.90404669
• SMILES: c1(c(N=C=O)ccs1)Br
• Canonical SMILES: Brc1sccc1N=C=O
• InChI: InChI=1S/C5H2BrNOS/c6-5-4(7-3-8)1-2-9-5/h1-2H
• InChIKey: YGLBKFFMFXAOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-isocyanatothiophene
• IUPAC Traditional name: 2-bromo-3-isocyanatothiophene
• Synonyms: 2-bromo-3-isocyanatothiophene

Database IDs

• CAS Number: 910036-93-0
• MDL Number: MFCD09064980
• PubChem SID: 162088214
• PubChem CID: 24229569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.597992
• LogD (pH = 7.4): 2.597992
• Log P: 2.597992
• Molar Refractivity: 39.0185 cm^3
• Polarizability: 14.469304 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%