4-(methylsulfanyl)benzonitrile

• ChemBase ID: 149318
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: CSc1ccc(cc1)C#N
• Canonical SMILES: CSc1ccc(cc1)C#N
• InChI: InChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
• InChIKey: RPVGEEHGKIFQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzonitrile
• IUPAC Traditional name: 4-(methylsulfanyl)benzonitrile
• Synonyms: 4-(Methylthio)benzonitrile; 4-Cyanothioanisole; 4-(Methylmercapto)benzonitrile; 4-(甲硫基)苯甲腈; 4-(甲基硫代)苯甲腈

Database IDs

• CAS Number: 21382-98-9
• MDL Number: MFCD00010381
• Beilstein Number: 2079565
• PubChem SID: 24856902; 162243486
• PubChem CID: 590960

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: 17.052666 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64°C; 61-63 °C(lit.)
• Boiling Point: 272 °C(lit.); 272°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3SC6H4CN

DETAILS

Sigma Aldrich - 279684

Packaging
5, 25 g in glass bottle