2-isothiocyanatooctane

• ChemBase ID: 52006
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CC(CCCCCC)N=C=S
• Canonical SMILES: CCCCCCC(N=C=S)C
• InChI: InChI=1S/C9H17NS/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3
• InChIKey: RXAAZXUXIQEORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatooctane
• IUPAC Traditional name: 2-isothiocyanatooctane
• Synonyms: 2-Octyl isothiocyanate

Database IDs

• CAS Number: 69626-80-8
• MDL Number: MFCD00060400
• PubChem SID: 162056769
• PubChem CID: 144360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1438303
• LogD (pH = 7.4): 4.1438303
• Log P: 4.1438303
• Molar Refractivity: 53.4245 cm^3
• Polarizability: 21.221073 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234°C
• Density: 0.90

Safety Information

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

Product Information

• Purity: 98%