2-[(4-chlorophenyl)sulfanyl]-6-fluorobenzonitrile

• ChemBase ID: 97002
• Molecular Formular: C13H7ClFNS
• Molecular Mass: 263.7177832
• Monoisotopic Mass: 262.99717613
• SMILES: Clc1ccc(cc1)Sc1cccc(c1C#N)F
• Canonical SMILES: N#Cc1c(cccc1F)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H7ClFNS/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H
• InChIKey: KFJFXRCXNMCNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-6-fluorobenzonitrile
• Synonyms: 2-(4-Chlorophenylthio)-6-fluorobenzonitrile; 2-Fluoro-6-(4-chlorophenylthio)benzonitrile 97%; 2-(4-氯苯基硫代)-6-氟苯甲腈

Database IDs

• CAS Number: 175204-12-3
• MDL Number: MFCD00068208
• PubChem SID: 162083632
• PubChem CID: 2737296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.764838
• LogD (pH = 7.4): 4.764838
• Log P: 4.764838
• Molar Refractivity: 69.4849 cm^3
• Polarizability: 26.319572 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; 68-71°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 97%