isothiocyanatocycloheptane

• ChemBase ID: 51950
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: C1(CCCCCC1)N=C=S
• Canonical SMILES: S=C=NC1CCCCCC1
• InChI: InChI=1S/C8H13NS/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
• InChIKey: ZGNJAJWMDQTLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocycloheptane
• IUPAC Traditional name: isothiocyanatocycloheptane
• Synonyms: Cycloheptyl isothiocyanate

Database IDs

• CAS Number: 81542-16-7
• MDL Number: MFCD00041032
• PubChem SID: 162056713
• PubChem CID: 2795376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3134892
• LogD (pH = 7.4): 3.3134892
• Log P: 3.3134892
• Molar Refractivity: 46.9443 cm^3
• Polarizability: 18.633682 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/5mm
• Density: 1.03

Safety Information

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

Product Information

• Purity: 99%