4,5-Dimethyl-1,2-benzenedimethanethiol
Basic information
- CAS
10230-61-2- Standard SMILES
Cc1cc(CS)c(CS)cc1C- InChIKey
NNGQXIUDFKIVKI-UHFFFAOYSA-N- Molecular formula
- C10H14S2
- Average molar mass
- 198.4 g/mol
- Monoisotopic mass
- 198.05369245
Names & identifiers
- Preferred name
- 4,5-Dimethyl-1,2-benzenedimethanethiol
- IUPAC
- [4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol
- English name
- 4,5-Bis(mercaptomethyl)-o-xylene
- Molecular formula
- C10H14S2
- Molecular weight
- 198.35
Names & synonyms
10230-61-21,2-Benzenedimethanethiol, 4,5-dimethyl-4,5-Dimethyl-1,2-benzenedimethanethiolKYL78P7L21EINECS 233-551-2NSC 169963NSC-169963o-Xylene-.alpha.,.alpha.'-dithiol, 4,5-dimethyl-DTXSID10650091,2,4,5-Tetramethylbenzene-alpha,alpha'-dithiolo-Xylene-alpha,alpha'-dithiol, 4,5-dimethyl-4,5-DIMETHYL-O-XYLENE-.ALPHA.,.ALPHA.'-DITHIOL
Show more names
Durene-α1,α2-dithiolDURENE-A 1,A 2-DITHIOL 98%DURENE-ALPHA1,ALPHA2-DITHIOLdurene-alpha1,1alpha2-dithiol4,5-DIMETHYL-O-XYLYLENEDITHIOLDurene-alpha1,alpha2-dithiol,97%4,5-dimethyl-2-benzenedimethanethiol4,5-Bis(mercaptomethyl)-o-xylene >4,5-BIS(MERCAPTOMETHYL)-O-XYLENE 95+%
1,2,4,5-TETRAMETHYLBENZENE-.ALPHA.,.ALPHA.'-DITHIOLRefChem:507805DTXCID70327154,5-dimethyl-o-xylene-alpha,alpha'-dithiolo-Xylene-alpha,alpha'-dithiol, 4,5-dimethyl-(8CI)233-551-24,5-Bis(mercaptomethyl)-o-xylene[4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol
Database identifiers
- CAS
10230-61-2- PubChem CID
- 82471
- DTXSID
DTXSID1065009- UNII
- KYL78P7L21
- EC Number
- 233-551-2
- Nikkaji
- J124.119B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Melting point
- 64 · 64-69 °C
- Boiling point
- 295.69 °C · 295.69°C (rough estimate)
- Density
- 1.17 · 1.1700 (rough estimate)
- refractive index
- 1.621 · 1.6210 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- soluble in Chloroform
- form
- powder to crystal
- pka
- 9.56 · 9.56±0.25(Predicted)
- color
- White to Almost white
- FDA UNII
- 78 P7L21 · KYL78P7L21
- EPA Substance Registry System
- 1 · 1,2-Benzenedimethanethiol, 4,5-dimethyl- (10230-61-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2930.90.2900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- 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 Information1,2-Benzenedimethanethiol, 4,5-dimethyl-: INACTIVE
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Compound notes
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