2,2'-Dihydroxy-6,6'-dinaphthyldisulfide
Basic information
- CAS
6088-51-3- Standard SMILES
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1- InChIKey
AHXGXXJEEHFHDK-UHFFFAOYSA-N- Molecular formula
- C20H14O2S2
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.04352203
Overview
structure
Names & identifiers
- Preferred name
- 2,2'-Dihydroxy-6,6'-dinaphthyldisulfide
- IUPAC
- 6-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-ol
- English name
- 6-Hydroxy-2-naphthyl disulfide
- Molecular formula
- C20H14O2S2
- Molecular weight
- 350.45
Names & synonyms
2,2'-Dihydroxy-6,6'-dinaphthyldisulfide6,6'-Dithiobis-2-naphthalenolRefChem:5852276088-51-36-Hydroxy-2-naphthyl disulfideDDD (analytical)Bis(6-hydroxy-2-naphthyl) disulfide2,2'-Dihydroxy-6,6'-dinaphthyl disulfidePIR 3.56,6'-Disulfanediylbis(naphthalen-2-ol)2-Naphthalenol, 6,6'-dithiobis-6,6'-Dithiodi-2-naphthol
Show more names
DDDDDD06,6'DDD (Analytical)AKOS BBS-00001974TIMTEC-BB SBB0059476′-Dithiodi(2-naphthol)6,6'-Dithiodi-2-naphthtol6,6'-DITHIODI(2-NAPHTHOL)
2-Naphthol, 6,6'-dithiodi-DTXSID70254296-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-olMFCD000040832,2'-Dihydroxy-6,6'-naphthyl disulfide6-[(6-hydroxy-2-naphthyl)disulfanyl]naphthalen-2-olbis(6-hydroxy-2-naphthyl)disulfideY4YW3C2D2S
Database identifiers
- CAS
6088-51-3- PubChem CID
- 22463
- DTXSID
DTXSID7025429- ChEMBL
CHEMBL1489064- UNII
- Y4YW3C2D2S
- EC Number
- 228-025-4
- Nikkaji
- J208.301I
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 380
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section185.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7025429]
Physicochemical properties
- Melting point
- 226 °C · 226 °C
- Boiling point
- 597.5 · 597.5±25.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 26.28 mg/ml · <26.28mg/ml in DMSO
- pka
- 8.93 · 8.93±0.40(Predicted)
- form
- powder to crystal
- color
- White to Brown
- Merck
- 14 · 14,2840
- CAS DataBase Reference
- 6088 · 6088-51-3(CAS DataBase Reference)
- FDA UNII
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
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2908990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Naphthalenol, 6,6'-dithiobis-: INACTIVE
Applications
DescriptionDDD, 1,1-dichloro-2,2-bis-(4-chlorophenyl) ethane, also known as TDE, is a metabolite of DDT, which found use in agriculture. As with DDT, the p,p -isomer is insecticidal and the o,p -isomer is an impurity.
UsesFor determination of protein-bound sulfhydryl groups.
Upstream & downstream products
Upstream raw materials
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Compound notes
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