3-isocyanatothiophene

• ChemBase ID: 80614
• Molecular Formular: C5H3NOS
• Molecular Mass: 125.14842
• Monoisotopic Mass: 124.99353472
• SMILES: N(=C=O)c1cscc1
• Canonical SMILES: O=C=Nc1cscc1
• InChI: InChI=1S/C5H3NOS/c7-4-6-5-1-2-8-3-5/h1-3H
• InChIKey: PVIZQOWWCLBJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatothiophene
• IUPAC Traditional name: 3-isocyanatothiophene
• Synonyms: 3-Isocyanatothiophene; Thien-3-yl isocyanate; 3-thienyl isocyanate; 3-isocyanatothiophene

Database IDs

• CAS Number: 76536-95-3
• MDL Number: MFCD02681899
• PubChem SID: 162067734
• PubChem CID: 2776380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6632434
• LogD (pH = 7.4): 1.6632434
• Log P: 1.6632434
• Molar Refractivity: 32.2358 cm^3
• Polarizability: 11.36229 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 36-37°C/1mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 98%