Basic information
- CAS
496-74-2- Standard SMILES
Cc1ccc(S)c(S)c1- InChIKey
NIAAGQAEVGMHPM-UHFFFAOYSA-N- Molecular formula
- C7H8S2
- Average molar mass
- 156.3 g/mol
- Monoisotopic mass
- 156.0067426
Overview
structure
Names & identifiers
- Preferred name
- Toluene-3,4-dithiol
- IUPAC
- 4-methylbenzene-1,2-dithiol
- English name
- Toluene-3,4-dithiol
- Molecular formula
- C7H8S2
- Molecular weight
- 156.27
Names & synonyms
TOLUENE-3,4-DITHIOL496-74-2Dithiol3,4-Dimercaptotoluene1,2-Benzenedithiol, 4-methyl-3,4-Dimercaptotoluol4-Methyl-1,2-benzenedithiol1,2-Dimercapto-4-methylbenzene4-Methyl-1,2-dimercaptobenzeneU89B11P7SCDTXSID7060093NSC-5391
Show more names
usafb-59'DITHIOL'toluenedithioleo-toluensulfamidToluol-3,4-dithiol
RefChem:898574DTXCID0040705CHEBI:23853207-828-34-methylbenzene-1,2-dithiol3,4-toluenedithiolUSAF B-59NSC 5391
Database identifiers
- CAS
496-74-2- PubChem CID
- 10334
- DTXSID
DTXSID7060093- UNII
- U89B11P7SC
- EC Number
- 207-828-3
- Nikkaji
- J84.912J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 92.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Thiols
Physical DescriptionSolid; mp = 31 deg C; [Merck Index] White solid; [MSDSonline]
Physicochemical properties
- Melting point
- 30 · 30-33 °C(lit.)
- Boiling point
- 135 · 135-137 °C17 mm Hg(lit.)
- Density
- 1.179 g/mL · 1.179 g/mL at 25 °C(lit.)
- refractive index
- 1.618 · 1.6180 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C
- solubility
- Soluble in benzene and aqueous alkali hydroxide solutions
- form
- Crystalline Low Melting Solid
- pka
- 6.29 · 6.29±0.48(Predicted)
- color
- White to yellow
- Sensitive
- Air Sensitive
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
This chemical does not meet GHS hazard criteria for 6.5% (3 of 46) of reports.
Danger
H302 (93.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,2-Benzenedithiol, 4-methyl-
1,2-Benzenedithiol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See THIOLS.
Hazard Classes and CategoriesAcute Tox. 4 (93.5%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- F
- 13
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XT2275000
- ridadr
- 3071
Chemistry & industry
Uses & manufacturing
UsesUsed to detect bismuth, molybdenum, rhenium, tin, and tungsten; [Merck Index] Used as a metal indicator for the photometric determination of germanium, molybdenum, tin, and tungsten; [Ullmann]
General Manufacturing Information1,2-Benzenedithiol, 4-methyl-: ACTIVE
Applications
UsesUsed to generate the corresponding dithiolate ligand in a study of dinuclear gold(I) dithiolate complexes.
UsesToluene-3,4-dithiol may be suitable as colorimetric reagent for the determination of technetium using spectrophotometry.
UsesFor the detection of bismuth, molybdenum, rhenium, tin, tungsten, see Bickford et al., J. Am. Pharm. Assoc. Sci. Ed. 37, 255 (1948).
General DescriptionToluene-3,4-dithiol with molybdenum(VI) in mineral acid forms dark-green coloured complex. It is purified by vacuum distillation under nitrogen.
Suppliers47 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Related reactions
2 records
Compound notes
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