(potassiosulfanyl)carbonitrile

• ChemBase ID: 148535
• Molecular Formular: CKNS
• Molecular Mass: 98.17335484
• Monoisotopic Mass: 97.94220652
• SMILES: [13C](#N)S[K]
• Canonical SMILES: [K]S[13C]#N
• InChI: InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1/i1+1
• InChIKey: ZNNZYHKDIALBAK-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (potassiosulfanyl)carbonitrile
• IUPAC Traditional name: potassium thiocyanate
• Synonyms: Potassium thiocyanate-13C; 硫氰酸钾-13C

Database IDs

• CAS Number: 143827-33-2
• MDL Number: MFCD00084052
• PubChem SID: 162242710; 24872576
• PubChem CID: 23696285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9954
• LogD (pH = 7.4): -0.9954
• Log P: -0.9954
• Molar Refractivity: 14.4491 cm^3
• Polarizability: 7.790246 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-36/37-46-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H412
• GHS Precautionary statements: P273-P280
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 98.16 by atom % calculation
• Linear Formula: KS13CN

DETAILS

Sigma Aldrich - 490563

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.