Basic information
- CAS
17534-15-5- Standard SMILES
Sc1ccccc1S- InChIKey
JRNVQLOKVMWBFR-UHFFFAOYSA-N- Molecular formula
- C6H6S2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 141.99109219
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,2-Benzenedithiol
- IUPAC
- benzene-1,2-dithiol
- English name
- 1,2-BENZENEDITHIOL
- Molecular formula
- C6H6S2
- Molecular weight
- 142.24
Names & synonyms
1,2-Benzenedithiol17534-15-5Benzene-1,2-dithiolF7M2QCZ9RBNSC-623558DTXSID20871274RefChem:71672DTXCID00818945241-530-4Benzenedithiol1,2-DimercaptobenzeneMFCD00004835
Show more names
O-phenyldithiolBENZOL-1,2-DITHIOL1,2-BenzenebisthiolBenzene-1,2-bisthiol1,2-DIMERCAPTOBENZOL
Dithiocatecholo-Benzenedithiol1,2-Benzenedithiol (>85%)dimercaptobenzeneo-dimercaptobenzene1,2-Dimercaptobenzene; Dithiopyrocatechol; NSC 623558; Phenylene-1,2-dithiol;o-Dimercaptobenzene;EINECS 241-530-4NSC623558
Database identifiers
- CAS
17534-15-5、626-04-0- PubChem CID
- 69370
- DTXSID
DTXSID20871274- ChEMBL
CHEMBL1998992- UNII
- F7M2QCZ9RB
- EC Number
- 241-530-4
- Nikkaji
- J82.636G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Thiols
Physical DescriptionMelting point = 28.5 deg C; [ChemIDplus] White solid with an unpleasant odor; mp = 21-25 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 22 · 22-24 °C(lit.)
- Boiling point
- 119 · 119-120 °C17 mm Hg(lit.)
- Density
- 1.236 g/mL · 1.236 g/mL at 25 °C(lit.)
- refractive index
- 1.6565 · 1.6565-1.6585
- Flash point
- 219 °F · 219 °F
- storage temp.
- 2 · 2-8°C
- solubility
- water: slightly soluble
- form
- Liquid After Melting
- pka
- 5.9 · 5.90±0.43(Predicted)
- Specific Gravity
- 1.236 · 1.236
- color
- Clear light yellow
- Water Solubility
- Soluble in water, benzene, ethanol, diethyl ether, ethyl acetate.
- Sensitive
- Air Sensitive
- BRN
- 636154 · 636154
- InChI
- 1S/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
- InChIKey
- JRNVQLOKVMWBFR-UHFFFAOYSA-N
- SMILES
- Sc1ccccc1S
- CAS DataBase Reference
- 17534 · 17534-15-5(CAS DataBase Reference)
- FDA UNII
- 7 M2QCZ9RB · F7M2QCZ9RB
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330-H315-H319-H335-H361-H372-H410
- Precautionary statements
- 202 · P202-P273-P280-P302+P352+P310-P304+P340+P310-P305+P351+P338
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- F
- 10 · 10-13-23
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29309099 · 29309099
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 1 InhalationAcute · Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Repr. 2Skin Irrit. 2
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
Danger
H300+H310+H330 (12.5%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Benzenethiol.
Hazard Classes and CategoriesAcute Tox. 2 (12.5%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29309099
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xi
- safety_code
- 37/39-26
- hazard_class
- 9
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H300+H310+H330-H315-H319-H335-H361-H372-H410
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Repr. 2Skin Irrit. 2
- Precautionary statements
- P202-P273-P280-P302+P352+P310-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
Uses1,2-Benzenedithiol is used in preparation of schiff base, which is employed to make new series of copper(II) and zinc(II) complexes.
General DescriptionThe transition metal complexes with benzene-1,2-dithiol as ligand were studied by UV-vis, resonance Raman (rR) and infrared (IR) spectroscopies.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
13 records
Compound notes
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