2-(butylsulfanyl)acetonitrile

• ChemBase ID: 295810
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: CCCCSCC#N
• Canonical SMILES: CCCCSCC#N
• InChI: InChI=1S/C6H11NS/c1-2-3-5-8-6-4-7/h2-3,5-6H2,1H3
• InChIKey: LRMUBLYDYGZCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(butylsulfanyl)acetonitrile
• Synonyms: n-(Butylthio)acetonitrile; 正(丁基硫)乙腈

Database IDs

• CAS Number: 71037-08-6
• MDL Number: MFCD00041458
• Beilstein Number: 4174357
• PubChem SID: 180681341
• PubChem CID: 7567852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6682988
• LogD (pH = 7.4): 1.6682988
• Log P: 1.6682988
• Molar Refractivity: 38.026 cm^3
• Polarizability: 14.688579 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C/40mm
• Refractive Index: 1.4720

Safety Information

• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 95%