1-fluoro-3-[(3-fluorophenyl)disulfanyl]benzene

• ChemBase ID: 97105
• Molecular Formular: C12H8F2S2
• Molecular Mass: 254.3187264
• Monoisotopic Mass: 254.0035487
• SMILES: S(c1cc(ccc1)F)Sc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)SSc1cccc(c1)F
• InChI: InChI=1S/C12H8F2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H
• InChIKey: LFVFHTBHAIVNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-[(3-fluorophenyl)disulfanyl]benzene
• IUPAC Traditional name: 1-fluoro-3-[(3-fluorophenyl)disulfanyl]benzene
• Synonyms: 3,3'-Difluorodiphenyl disulfide; 3-Fluorophenyl disulfide; Bis(3-fluorophenyl) disulfide; Bis(3-fluorophenyl)disulphide 97%; 双(3-氟苯基)二硫化物

Database IDs

• CAS Number: 63930-17-6
• MDL Number: MFCD01318104
• Beilstein Number: 2530329
• PubChem SID: 162083726
• PubChem CID: 2737794

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.859149
• LogD (pH = 7.4): 4.859149
• Log P: 4.859149
• Molar Refractivity: 62.893 cm^3
• Polarizability: 25.348398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 308°C
• Flash Point: >110°C(230°F)
• Density: 1.27
• Refractive Index: 1.6185; 1.619

Safety Information

• Storage Warning: Harmful/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%