{[(4-bromophenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52272
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: C(c1ccc(cc1)Br)SC#N
• Canonical SMILES: N#CSCc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
• InChIKey: BITPFECHCVOXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-bromophenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(4-bromophenyl)methyl]sulfanylcarbonitrile
• Synonyms: 4-Bromobenzyl thiocyanate

Database IDs

• MDL Number: MFCD04122676
• PubChem SID: 162057035
• PubChem CID: 4061252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2822099
• LogD (pH = 7.4): 3.2822099
• Log P: 3.2822099
• Molar Refractivity: 52.2828 cm^3
• Polarizability: 19.734827 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/1mm
• Density: 1.54

Safety Information

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

Product Information

• Purity: 98%