2,5-Xylenethiol
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Basic information
- CAS
4001-61-0- Standard SMILES
Cc1ccc(C)c(S)c1- InChIKey
NHAUBUMQRJWWAT-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032132
Names & identifiers
- Preferred name
- 2,5-Xylenethiol
- IUPAC
- 2,5-dimethylbenzenethiol
- English name
- 2,5-Dimethylthiophenol
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
2,5-Dimethylbenzenethiol2,5-DimethylthiophenolBenzenethiol, 2,5-dimethyl-2,5-XylenethiolEINECS 223-649-32NV04MU9ERUNII-2NV04MU9ERDTXSID3063259RefChem:83028DTXCID2039706NHAUBUMQRJWWAT-UHFFFAOYSA-N4001-61-0
Show more names
2,5-DIMETHYLTHIOPHEN2,5-DIMETHYLTHIOPHENONE2,5-Dimethyl Thiophenole2,5-dimethyl-benzenethioVortioxetine Impurity 432,5-Dimethylthiophenol 98%
2,5-Dimethyl thiophenol2,5-dimethylbenzene-1-thiolMFCD000100202,5-dimethyl-benzenethiolp-Xylenethiol2-Mercapto-p-xylene2,5dimethylthiophenol2,5-dimethyl-thiophenol
Database identifiers
- CAS
4001-61-0- PubChem CID
- 77615
- DTXSID
DTXSID3063259- ChEMBL
CHEMBL1433856- UNII
- 2NV04MU9ER
- EC Number
- 223-649-3
- Nikkaji
- J155.602I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- 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
LogP3.92
Physicochemical properties
- Melting point
- -30 °C · -30°C (estimate)
- Boiling point
- 126.3 °C/50 · 126.3 °C/50 mmHg (lit.)
- Density
- 1.02 g/mL · 1.02 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5698(lit.)
- Flash point
- 182 °F · 182 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- clear liquid
- pka
- 6.92 · 6.92±0.48(Predicted)
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.031 · 1.031.020
- Sensitive
- Stench
- BRN
- 2040348 · 2040348
- InChI
- 1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
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
H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.9%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 26-36/37/39-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenethiol, 2,5-dimethyl-: INACTIVE
Applications
Uses2,5-Dimethylbenzenethiol was used in the synthesis of poly(2-dodecanoylsulfanyl-p-phenylenevinylene). It was also used in the synthesis of 1,1,2-trichloro-4-(2,5-dimethylphenylthio)-1-buten-3-yne; 1,1,2,4-tetrachloro-4-(2,5-dimethylphenylthio)-1,3-butadiene and 1,1,2-trichloro-4,4-bis(2,5-dimethylphenylthio)-1,3-butadiene.
Upstream & downstream products
Downstream products
Related reactions
21 records
Compound notes
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