2-(benzylsulfanyl)-5-nitrobenzonitrile

• ChemBase ID: 295983
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1ccc(cc1)CSc1ccc(cc1C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1SCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
• InChIKey: UVENNUQTKADSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(benzylsulfanyl)-5-nitrobenzonitrile
• Synonyms: 2-Benzylthio-5-nitrobenzonitrile; 2-(苯甲基硫代)-5-硝基苯甲腈

Database IDs

• CAS Number: 175135-67-8
• MDL Number: MFCD00067808
• PubChem SID: 180681514
• PubChem CID: 706765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0182385
• LogD (pH = 7.4): 4.0182385
• Log P: 4.0182385
• Molar Refractivity: 75.5208 cm^3
• Polarizability: 28.498333 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%