2,5-Dichlorobenzenethiol
Basic information
- CAS
5858-18-4- Standard SMILES
Sc1cc(Cl)ccc1Cl- InChIKey
QIULLHZMZMGGFH-UHFFFAOYSA-N- Molecular formula
- C6H4Cl2S
- Average molar mass
- 179.07 g/mol
- Monoisotopic mass
- 177.9410767
Names & identifiers
- Preferred name
- 2,5-Dichlorobenzenethiol
- IUPAC
- 2,5-dichlorobenzenethiol
- English name
- 2,5-Dichlorothiophenol
- Molecular formula
- C6H4Cl2S
- Molecular weight
- 179.07
Names & synonyms
2,5-Dichlorobenzenethiol2,5-DichlorothiophenolBenzenethiol, 2,5-dichloro-EINECS 227-486-9NSC 49350DTXSID6064034RefChem:82807DTXCID3042425227-486-9QIULLHZMZMGGFH-UHFFFAOYSA-N5858-18-42,5-dichlorobenzene-1-thiol
Show more names
Dichlorobenzenthiol,97%2,5-Dichlorobenzenthiol2,5-dichloro-benzenethio2,5-Dichloro Thipphenole2,5-Dichlorothiophenol,98%2,5-Dichlorothiophenol 98%
2,5-Dichloro thiophenolThiophenol, 2,5-dichloro-MFCD00004831Thiophenol,5-dichloro-NSC49350NSC-493502,5-Dichlorobenzenethiol, 98%AKOS001387664
Database identifiers
- CAS
5858-18-4- PubChem CID
- 79965
- DTXSID
DTXSID6064034- UNII
- X728LGW6N4
- EC Number
- 227-486-9
- Nikkaji
- J28.457B
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Experimental & physicochemical properties
LogP2.48
Physicochemical properties
- Melting point
- 22 · 22-25°C
- Boiling point
- 112 · 112-116 °C/50 mmHg (lit.)
- Density
- 1.3905 · 1.3905 (estimate)
- refractive index
- 1.62 · 1.62
- Flash point
- 113 °C · 113 °C - closed cup
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to lump to clear liquid
- pka
- 5.12 · 5.12±0.48(Predicted)
- color
- White or Colorless to Light yellow
- Sensitive
- Stench
- BRN
- 2042866 · 2042866
- InChI
- 1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
- InChIKey
- QIULLHZMZMGGFH-UHFFFAOYSA-N
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 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 48 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 CategoriesAcute Tox. 4 (14.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 2930909099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Stench
- safety_code
- 26-37/39
- hazard_class
- IRRITANT, STENCH
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 2,5-dichloro-: ACTIVE
Applications
Uses2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.
Upstream & downstream products
Downstream products
Related reactions
28 records
Compound notes
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