3-[(3-hydroxyphenyl)disulfanyl]phenol

• ChemBase ID: 89180
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: S(c1cc(ccc1)O)Sc1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)SSc1cccc(c1)O
• InChI: InChI=1S/C12H10O2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8,13-14H
• InChIKey: XBNOMKROXZGMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyphenyl)disulfanyl]phenol
• IUPAC Traditional name: 3-[(3-hydroxyphenyl)disulfanyl]phenol
• Synonyms: 3,3′-Dihydroxydiphenyl disulfide; 3,3'-Dihydroxydiphenyldisulphide; 3,3′-二羟基二苯二硫醚

Database IDs

• CAS Number: 21101-56-4
• MDL Number: MFCD03094663
• PubChem SID: 24874681; 162076063
• PubChem CID: 2736157

CALCULATED PROPERTIES

• Acid pKa: 9.094514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9665046
• LogD (pH = 7.4): 3.9579372
• Log P: 3.9666142
• Molar Refractivity: 66.422 cm^3
• Polarizability: 27.236217 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.); 89-93°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: S2(C6H4OH)2

DETAILS

Sigma Aldrich - 549312

Packaging
5 g in glass bottle