4,4'-Thiobiphenyl
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Basic information
- CAS
6954-27-4- Standard SMILES
Sc1ccc(-c2ccc(S)cc2)cc1- InChIKey
VRPKUXAKHIINGG-UHFFFAOYSA-N- Molecular formula
- C12H10S2
- Average molar mass
- 218.3 g/mol
- Monoisotopic mass
- 218.02239267
Overview
Biphenyl-4,4'-dithiol is a member of biphenyls and a dithiol.
Names & identifiers
- Preferred name
- 4,4'-Thiobiphenyl
- IUPAC
- 4-(4-sulfanylphenyl)benzenethiol
- English name
- Biphenyl-4,4'-dithiol
- Molecular formula
- C12H10S2
- Molecular weight
- 218.34
Names & synonyms
6954-27-44,4'-Biphenyldithiolbiphenyl-4,4'-dithiol[1,1'-biphenyl]-4,4'-dithiol4,4'-Thiobiphenyl4,4'-Dimercaptobiphenyl(1,1'-Biphenyl)-4,4'-dithiolDRF2J4LARUEINECS 230-136-8NSC-38039DTXSID60219797CHEBI:34363
Show more names
BPDTBiphenyl-4,4'-dithio4,4'-Biphenylldithiol4,4'-Biphenyldithiol>4,4'-DIMERCAPTOBIPHENYLbiphenyl-4,4'-dithiol
NSC 38039RefChem:506892DTXCID10142288230-136-84-(4-sulfanylphenyl)benzenethiolMFCD00046826NSC38039Q27116019
Database identifiers
- CAS
6954-27-4- PubChem CID
- 81399
- DTXSID
DTXSID60219797- ChEBI
CHEBI:34363- UNII
- DRF2J4LARU
- EC Number
- 230-136-8
- Nikkaji
- J265.994H
Properties
Computed structural propertiesFilling in
- XLogP
- 4.6
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 165 · 165-174 °C
- Boiling point
- 366.4 · 366.4±35.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 6.04 · 6.04±0.10(Predicted)
- form
- powder to crystal
- color
- White to Yellow
- InChI
- 1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
- InChIKey
- VRPKUXAKHIINGG-UHFFFAOYSA-N
- SMILES
- Sc1ccc(cc1)-c2ccc(S)cc2
- CAS DataBase Reference
- 6954 · 6954-27-4
- FDA UNII
- 2 J4LARU · DRF2J4LARU
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2930.90.2900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H413
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4
- Precautionary statements
- P273-P301+P312+P330
Chemistry & industry
Applications
UsesBPDT can be used to functionalize iron nanoparticles (NPs) with the gold shell (FeAu) on polyethylene substrate. It can also be coated on the p-doped gallium arsenic (GaAs) substrate for a variety of semiconductor applications.
General DescriptionBiphenyl-4,4′-dithiol (BPDT) is an aryl dithiol that is prepared by taking a mixture of stannous chloride dihydrate and glacial acetic acid with anhydrous hydrogen chloride. It forms a self-assembled monolayer on a variety of surfaces by attaching one thiol group to the surface while the other can create nucleation sites for other functional groups.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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