3-bromo-4-isocyanatothiophene

• ChemBase ID: 77763
• Molecular Formular: C5H2BrNOS
• Molecular Mass: 204.04448
• Monoisotopic Mass: 202.90404669
• SMILES: s1cc(c(c1)Br)N=C=O
• Canonical SMILES: Brc1cscc1N=C=O
• InChI: InChI=1S/C5H2BrNOS/c6-4-1-9-2-5(4)7-3-8/h1-2H
• InChIKey: HVJDEHSHJHNENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-isocyanatothiophene
• IUPAC Traditional name: 3-bromo-4-isocyanatothiophene
• Synonyms: 3-Bromo-4-isocyanatothiophene; 4-Bromothien-3-yl isocyanate 95%

Database IDs

• CAS Number: 937795-88-5
• MDL Number: MFCD09879904
• PubChem SID: 162042632
• PubChem CID: 24229539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.431996
• LogD (pH = 7.4): 2.431996
• Log P: 2.431996
• Molar Refractivity: 39.8586 cm^3
• Polarizability: 14.439283 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful