2-isothiocyanatobicyclo[2.2.1]heptane

• ChemBase ID: 81800
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: N(=C=S)C1C2CC(C1)CC2
• Canonical SMILES: S=C=NC1CC2CC1CC2
• InChI: InChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
• InChIKey: RBGDFYZLQKZUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatobicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-isothiocyanatobicyclo[2.2.1]heptane
• Synonyms: 2-Isothiocyanatobicyclo[2.2.1]heptane; Bicyclo[2.2.1]hept-2-yl isothiocyanate

Database IDs

• CAS Number: 14370-23-1
• MDL Number: MFCD00673182
• PubChem SID: 162068919
• PubChem CID: 86759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.612618
• LogD (pH = 7.4): 2.612618
• Log P: 2.612618
• Molar Refractivity: 44.9603 cm^3
• Polarizability: 17.89543 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C
• Boiling Point: 81-83°C/2mm
• Flash Point: 107.8°C
• Refractive Index: 1.558

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive