3-[(3-Hydroxyphenyl)disulfanyl]phenol
Basic information
- CAS
21101-56-4- Standard SMILES
Oc1cccc(SSc2cccc(O)c2)c1- InChIKey
XBNOMKROXZGMFW-UHFFFAOYSA-N- Molecular formula
- C12H10O2S2
- Average molar mass
- 250.3 g/mol
- Monoisotopic mass
- 250.0122219
Names & identifiers
- Preferred name
- 3-[(3-Hydroxyphenyl)disulfanyl]phenol
- IUPAC
- 3-[(3-hydroxyphenyl)disulfanyl]phenol
- English name
- 3,3'-DIHYDROXYDIPHENYL DISULFIDE
- Molecular formula
- C12H10O2S2
- Molecular weight
- 250.34
Names & synonyms
21101-56-43-[(3-hydroxyphenyl)disulfanyl]phenol3,3'-Dihydroxydiphenyl disulfide3,3'-DisulfanediyldiphenolPhenol, 3,3'-dithiobis-3,3-DisulfanediyldiphenolBis(3-hydroxyphenyl) DisulfideMFCD030946633,3'-Dihydroxy diphenyl disulfide3,3 inverted exclamation marka-Dihydroxydiphenyl disulfide3,3'-(Disulphanediyl)diphenol3,3'-Dihydroxydiphenyldisulphide
Show more names
3,3'-Dihydroxy3,3'-Dithiodiphenol3,3'-DIHYDROXYDIPHEN3,3'-DisulfandiyldiphenolBis(3-hydroxyphenyl) disulphide
3,3'-DihydroxydiphenyldisulfideSCHEMBL145253SCHEMBL30183570SCHEMBL31123642DTXSID50371171XBNOMKROXZGMFW-UHFFFAOYSA-NAKOS015898662CS-W014625
Database identifiers
- CAS
21101-56-4- PubChem CID
- 2736157
- DTXSID
DTXSID50371171- EC Number
- 625-257-1
- Nikkaji
- J2.651.202F
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 89 · 89-93 °C(lit.)
- Boiling point
- 437.3 · 437.3±30.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- pka
- 8.91 · 8.91±0.10(Predicted)
- color
- Light yellow
- 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
- SMILES
- Oc1cccc(SSc2cccc(O)c2)c1
- CAS DataBase Reference
- 21101 · 21101-56-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,3′-Dihydroxydiphenyl disulfide may be used in the preparation of bis-[3-(4-fluorobenzyloxy)-phenyl]-disulfide by reacting with 4-fluorobenzyl bromide.
General Description3,3′-Dihydroxydiphenyl disulfide [bis(3-hydroxyphenyl) disulfide] is a symmetrical disulfide derivative that can be prepared by treating 3-hydroxythiophenol with ferric chloride.
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Compound notes
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