{[(2,6-dichlorophenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52373
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: C(c1c(cccc1Cl)Cl)SC#N
• Canonical SMILES: N#CSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-7-2-1-3-8(10)6(7)4-12-5-11/h1-3H,4H2
• InChIKey: IBWINXSTXHFYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,6-dichlorophenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(2,6-dichlorophenyl)methyl]sulfanylcarbonitrile
• Synonyms: 2,6-Dichlorobenzyl thiocyanate

Database IDs

• CAS Number: 7534-64-7
• MDL Number: MFCD00019766
• PubChem SID: 162057136
• PubChem CID: 82034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7215466
• LogD (pH = 7.4): 3.7215466
• Log P: 3.7215466
• Molar Refractivity: 54.2696 cm^3
• Polarizability: 20.73513 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%