5-isocyanato-1-benzothiophene

• ChemBase ID: 88981
• Molecular Formular: C9H5NOS
• Molecular Mass: 175.2071
• Monoisotopic Mass: 175.00918479
• SMILES: s1c2c(cc(cc2)N=C=O)cc1
• Canonical SMILES: O=C=Nc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H5NOS/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
• InChIKey: GWLZJAWTWVSHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-benzothiophene
• IUPAC Traditional name: 5-isocyanato-1-benzothiophene
• Synonyms: 5-Isocyanato-1-benzothiophene; Benzo[b]thiophen-5-yl isocyanate 97%; 1-benzothiophen-5-yl isocyanate

Database IDs

• CAS Number: 239097-78-0
• MDL Number: MFCD07368509
• PubChem SID: 162075867
• PubChem CID: 7060535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7588263
• LogD (pH = 7.4): 2.7588263
• Log P: 2.7588263
• Molar Refractivity: 48.4701 cm^3
• Polarizability: 18.79539 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57.8-58.1°C

Safety Information

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

Product Information

• Purity: 97%