2-(methylsulfanyl)benzonitrile

• ChemBase ID: 87013
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: N#Cc1ccccc1SC
• Canonical SMILES: N#Cc1ccccc1SC
• InChI: InChI=1S/C8H7NS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
• InChIKey: PXZSANDJGNKIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)benzonitrile
• IUPAC Traditional name: 2-(methylsulfanyl)benzonitrile
• Synonyms: 2-(methylthio)benzonitrile; 2-Cyanothioanisole; 2-(Methylmercapto)benzonitrile; 2-(Methylthio)benzonitrile; 2-(甲硫基)苯甲腈

Database IDs

• CAS Number: 6609-54-7
• EC Number: 000-000-0
• MDL Number: MFCD00015557
• Beilstein Number: 2207135
• PubChem SID: 162074129
• PubChem CID: 138781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.457559
• LogD (pH = 7.4): 2.457559
• Log P: 2.457559
• Molar Refractivity: 44.5385 cm^3
• Polarizability: 17.058382 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38°C
• Boiling Point: 116-117°C/5mm

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: 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: 98%