2-isothiocyanatoheptane

• ChemBase ID: 51961
• Molecular Formular: C8H15NS
• Molecular Mass: 157.2764
• Monoisotopic Mass: 157.09252049
• SMILES: CC(CCCCC)N=C=S
• Canonical SMILES: CC(N=C=S)CCCCC
• InChI: InChI=1S/C8H15NS/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3
• InChIKey: UPTLUDLHIIYPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatoheptane
• IUPAC Traditional name: 2-isothiocyanatoheptane
• Synonyms: 2-Heptyl isothiocyanate

Database IDs

• CAS Number: 21663-51-4
• MDL Number: MFCD00060399
• PubChem SID: 162056724
• PubChem CID: 140853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6992614
• LogD (pH = 7.4): 3.6992614
• Log P: 3.6992614
• Molar Refractivity: 48.8235 cm^3
• Polarizability: 19.374283 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/10mm
• Density: 0.91

Safety Information

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

Product Information

• Purity: 99%