furan-2-carbonyl isothiocyanate

• ChemBase ID: 51960
• Molecular Formular: C6H3NO2S
• Molecular Mass: 153.15852
• Monoisotopic Mass: 152.98844934
• SMILES: o1c(ccc1)C(=O)N=C=S
• Canonical SMILES: S=C=NC(=O)c1ccco1
• InChI: InChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H
• InChIKey: ILQPDHJLKUOZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carbonyl isothiocyanate
• IUPAC Traditional name: furan-2-carbonyl isothiocyanate
• Synonyms: 2-Furoyl isothiocyanate

Database IDs

• CAS Number: 80440-95-5
• MDL Number: MFCD00060332
• PubChem SID: 162056723
• PubChem CID: 2759243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2969
• LogD (pH = 7.4): 1.2969
• Log P: 1.2969
• Molar Refractivity: 38.8597 cm^3
• Polarizability: 14.832686 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/1mm
• Density: 1.30

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false