Basic information
- CAS
18800-53-8- Standard SMILES
Cc1ccc(S)cc1C- InChIKey
IDKCKPBAFOIONK-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032132
Names & identifiers
- Preferred name
- 3,4-Xylenethiol
- IUPAC
- 3,4-dimethylbenzenethiol
- English name
- 3,4-Dimethylthiophenol
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
3,4-Dimethylbenzenethiol18800-53-83,4-DimethylthiophenolBenzenethiol, 3,4-dimethyl-3,4-XylenethiolEINECS 242-587-8L4F41SS351DTXSID4066418RefChem:486441DTXCID7035939242-587-83,4-dimethylbenzene-1-thiol
Show more names
3,4-Dimethylthiol3,4-DIMETHYLTHIOPHEN3,4-DIMETHYLTHIOPHENEVortioxetine Impurity 423,4-dimethyl-benzenethio3,4-Dimethyl Thiophenole
MFCD000100233,4-Dimethyl thiophenolo-Xylene-4-thiol4-Mercapto-o-xylene4-Methylthio-M-Cresol3,4-dimethyl-thiophenol3,4-dimethyl-benzenethiol3-methyl 4-methylthiophenol
Database identifiers
- CAS
18800-53-8- PubChem CID
- 87799
- DTXSID
DTXSID4066418- UNII
- L4F41SS351
- EC Number
- 242-587-8
- Nikkaji
- J155.604E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 90.6
Experimental & physicochemical properties
LogP3.62
Physicochemical properties
- Melting point
- -30 °C · -30°C (estimate)
- Boiling point
- 218 °C · 218 °C (lit.)
- Density
- 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5736(lit.)
- Flash point
- 194 °F · 194 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- Liquid
- pka
- 6.91 · 6.91±0.10(Predicted)
- color
- Clear colorless to light yellow
- Specific Gravity
- 1.027 · 1.027
- BRN
- 2040353 · 2040353
- InChI
- 1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
- InChIKey
- IDKCKPBAFOIONK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S)cc1C
- LogP
- 3.328 · 3.328 (est)
- CAS DataBase Reference
- 18800 · 18800-53-8(CAS DataBase Reference)
- FDA UNII
- 4 F41SS351 · L4F41SS351
- EPA Substance Registry System
- 3 · Benzenethiol, 3,4-dimethyl- (18800-53-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-36-7/9
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, STENCH
- HS Code
- 29309070 · 29309070
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 47 reports by companies from 7 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
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29309070
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36-7/9
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 3,4-dimethyl-: INACTIVE
Applications
Uses3,4-Dimethylbenzenethiol may be used in chemical synthesis studies.
Upstream & downstream products
Downstream products
Suppliers90 total
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Related reactions
26 records
Compound notes
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