1,2,3,4,5-pentafluoro-6-[(pentafluorophenyl)sulfanyl]benzene

• ChemBase ID: 12061
• Molecular Formular: C12F10S
• Molecular Mass: 366.177432
• Monoisotopic Mass: 365.9561032
• SMILES: S(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(Sc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12F10S/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
• InChIKey: ZOUZMRQINDFFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-[(pentafluorophenyl)sulfanyl]benzene
• IUPAC Traditional name: pentafluorophenyl sulfide
• Synonyms: Pentafluorophenyl sulfide; Decafluorodiphenyl sulphide 95%; Decafluorodiphenyl sulfide; Pentafluorophenyl sulfide; 十氟二苯基硫醚; 五氟苯硫醚

Database IDs

• CAS Number: 1043-50-1
• EC Number: 213-874-5
• MDL Number: MFCD00000293
• PubChem SID: 160975368; 24854908
• PubChem CID: 70586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5890145
• LogD (pH = 7.4): 5.5890145
• Log P: 5.5890145
• Molar Refractivity: 60.9061 cm^3
• Polarizability: 21.493181 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-37/39-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Linear Formula: (C6F5)2S

DETAILS

Sigma Aldrich - 248002

Packaging
5 g in glass bottle