(lithiosulfanyl)carbonitrile hydrate

• ChemBase ID: 148949
• Molecular Formular: CH2LiNOS
• Molecular Mass: 83.03868
• Monoisotopic Mass: 83.00171424
• SMILES: [Li]SC#N.O
• Canonical SMILES: [Li]SC#N.O
• InChI: InChI=1S/CHNS.Li.H2O/c2-1-3;;/h3H;;1H2/q;+1;/p-1
• InChIKey: UNTVNJAFDYEXLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (lithiosulfanyl)carbonitrile hydrate
• IUPAC Traditional name: lithiosulfanylcarbonitrile hydrate
• Synonyms: Lithium rhodanide; Lithium thiocyanate hydrate; 硫氰化锂; 硫氰酸锂 水合物

Database IDs

• CAS Number: 123333-85-7
• EC Number: 209-135-1
• MDL Number: MFCD00149773
• Beilstein Number: 3623307
• PubChem SID: 24858668; 162243119
• PubChem CID: 16211966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5046
• LogD (pH = 7.4): 0.5046
• Log P: 0.5046
• Molar Refractivity: 14.4491 cm^3
• Polarizability: 6.624542 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: LiSCN · xH2O

DETAILS

Sigma Aldrich - 308374

Packaging
25, 100 g in glass bottle