2-(2-isocyanatoethyl)thiophene

• ChemBase ID: 84536
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: s1c(ccc1)CCN=C=O
• Canonical SMILES: O=C=NCCc1cccs1
• InChI: InChI=1S/C7H7NOS/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
• InChIKey: KAJZMNLREUEZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-isocyanatoethyl)thiophene
• IUPAC Traditional name: 2-(2-isocyanatoethyl)thiophene
• Synonyms: 2-(Thien-2-yl)ethyl isocyanate; 2-(2-Isocyanatoethyl)thiophene; 2-(2-thienyl)ethyl isocyanate

Database IDs

• CAS Number: 58749-51-2
• MDL Number: MFCD00052972
• PubChem SID: 162071652
• PubChem CID: 2782179

CALCULATED PROPERTIES

• Acid pKa: 19.62494
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8833961
• LogD (pH = 7.4): 1.8833961
• Log P: 1.8833961
• Molar Refractivity: 39.7061 cm^3
• Polarizability: 14.950627 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/15mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%