2-[(4-fluorophenyl)sulfanyl]acetonitrile

• ChemBase ID: 9456
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: c1cc(ccc1SCC#N)F
• Canonical SMILES: N#CCSc1ccc(cc1)F
• InChI: InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
• InChIKey: BJFLSPRQCMQITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)sulfanyl]acetonitrile
• Synonyms: (4-Fluorophenylthio)acetonitrile; (4-Fluorophenylthio)acetonitrile; 2-(4-Fluorophenylthio)acetonitrile 97%; (4-氟苯基硫)乙腈

Database IDs

• CAS Number: 18527-21-4
• MDL Number: MFCD00179342
• PubChem SID: 160972763
• PubChem CID: 581375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9687632
• LogD (pH = 7.4): 1.9687632
• Log P: 1.9687632
• Molar Refractivity: 44.2448 cm^3
• Polarizability: 16.565706 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35°C; 32-35°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%