Basic information
- CAS
105-09-9- Standard SMILES
SCc1ccc(CS)cc1- InChIKey
IYPNRTQAOXLCQW-UHFFFAOYSA-N- Molecular formula
- C8H10S2
- Average molar mass
- 170.3 g/mol
- Monoisotopic mass
- 170.02239232
Names & identifiers
- Preferred name
- 1,4-Benzenedimethanethiol
- IUPAC
- [4-(sulfanylmethyl)phenyl]methanethiol
- English name
- 1,4-Benzenedimethanethiol
- Molecular formula
- C8H10S2
- Molecular weight
- 170.29
Names & synonyms
1,4-Benzenedimethanethiol105-09-91,4-Bis(mercaptomethyl)benzenep-Xylylenedithiol1,4-Benzenebis(methanethiol)K48UBZ9IMDalpha,alpha'-p-XylenedithiolNSC-72094DTXSID1059313RefChem:858267DTXCID8032910203-269-4
Show more names
1,4-phenylenediMethanethiolP-Xylene Dithiol1,4-BENZENEDIMETHANEP-XYLENE-A,A'-DITHIOL1,4-Benzene dimathanethiolBenzene-1,4-dimethanethiol
[4-(sulfanylmethyl)phenyl]methanethiol1,4-Benzene dimethanethiol.alpha.,.alpha.'-p-XylenedithiolMFCD00004872p-Xylene-.alpha.,.alpha.'-dithiolp-Xylene-alpha,alpha'-dithiolEINECS 203-269-4NSC 72094
Database identifiers
- CAS
105-09-9- PubChem CID
- 66043
- DTXSID
DTXSID1059313- UNII
- K48UBZ9IMD
- EC Number
- 203-269-4
- Nikkaji
- J182.192J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 73.3
Physicochemical properties
- Melting point
- 45 · 45-46 °C (lit.)
- Boiling point
- 156 °C/12 · 156 °C/12 mmHg (lit.)
- Density
- 1.1604 · 1.1604 (rough estimate)
- refractive index
- 1.621 · 1.6210 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to lump
- pka
- 9.41 · 9.41±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
- InChIKey
- IYPNRTQAOXLCQW-UHFFFAOYSA-N
- SMILES
- C1(CS)=CC=C(CS)C=C1
- CAS DataBase Reference
- 105 · 105-09-9(CAS DataBase Reference)
- FDA UNII
- 48 UBZ9IMD · K48UBZ9IMD
- EPA Substance Registry System
- 1 · 1,4-Benzenedimethanethiol (105-09-9)
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 42 reports by companies from 4 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
- tsca
- TSCA listed
- ridadr
- UN 3335
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenedimethanethiol: INACTIVE
Applications
Uses1,4-Benzenedimethanethiol was used as cross linker in the fabrication of nanoporous gold on glassy carbon electrode by alternatively assembling gold nanoparticles and silver nanoparticles. It was used as capping reagent during the preparation of Au and Ag clusters of 3 nm mean diameter. It was used as ligand in the synthesis of 1,4-benzenedimethanethiol-capped gold nanoparticles.
General Description1,4-Benzenedimethanethiol forms self-assembled monolayers on gold in n-hexane solution.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
1 records
Compound notes
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