(benzylsulfanyl)carbonitrile

• ChemBase ID: 82225
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: N#CSCc1ccccc1
• Canonical SMILES: N#CSCc1ccccc1
• InChI: InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: ABNDFSOIUFLJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfanyl)carbonitrile
• IUPAC Traditional name: benzyl thiocyanate
• Synonyms: benzyl thiocyanate; Benzyl rhodanide; Benzyl thiocyanate; 硫氰化苄; 硫氰酸苄酯; 苄基 硫氰酸酯

Database IDs

• CAS Number: 3012-37-1
• EC Number: 221-144-2
• MDL Number: MFCD00001832
• Beilstein Number: 1859726
• PubChem SID: 162069344; 24848402
• PubChem CID: 18170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5134573
• LogD (pH = 7.4): 2.5134573
• Log P: 2.5134573
• Molar Refractivity: 44.66 cm^3
• Polarizability: 16.964653 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C; 39-41 °C(lit.); 40-43°C
• Boiling Point: 230°C; 230-235 °C(lit.)
• Flash Point: 110°C(230°F); 113 °C; 235.4 °F
• Density: 1.32

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XK8155000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 1759; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-32; R:36/37/38
• Safety Statements: 13-36/37; 36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 98+%
• Linear Formula: C6H5CH2SCN

DETAILS

Sigma Aldrich - 13929

Packaging
100 g in glass bottle