4-[(4-hydroxyphenyl)sulfanyl]phenol

• ChemBase ID: 79577
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: S(c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Sc1ccc(cc1)O
• InChI: InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
• InChIKey: VWGKEVWFBOUAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxyphenyl)sulfanyl]phenol
• IUPAC Traditional name: DFS; 4,4'-thiodiphenol
• Synonyms: 4-[(4-Hydroxyphenyl)thio]phenol; TDP; 4-Hydroxyphenyl sulfide; 4,4′-Thiodiphenol; 4,4'-THIODIPHENOL; Bis(4-hydroxyphenyl) sulfide; 4,4'-Dihydroxydiphenyl sulfide; 4,4'-Thiodiphenol; 4,4′-硫代二苯酚; 4,4'-二羟基二苯硫醚; 4,4'-二苯硫醚二酚

Database IDs

• CAS Number: 2664-63-3
• EC Number: 220-197-9
• MDL Number: MFCD00002349
• Beilstein Number: 2050739
• PubChem SID: 162044340; 24852804
• PubChem CID: 17570

CALCULATED PROPERTIES

• Acid pKa: 8.966612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5547173
• LogD (pH = 7.4): 3.5432353
• Log P: 3.5548646
• Molar Refractivity: 62.7039 cm^3
• Polarizability: 24.162336 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155°C; 151-156°C; 154-156 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under Argon
• RTECS: SN0800000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H303
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98+%; 99%
• Linear Formula: S(C6H4OH)2

DETAILS

MP Biomedicals - 02156871

Crystalline

Sigma Aldrich - 216178

Packaging
5, 100 g in glass bottle