Basic information
- CAS
62176-41-4- Standard SMILES
CSc1c(Cl)cc(Cl)cc1C(=O)O- InChIKey
QLZIZSLVDDPCCP-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O2S
- Average molar mass
- 237.1 g/mol
- Monoisotopic mass
- 235.946556
Names & identifiers
- Preferred name
- 3,5-Dichloro-2-(methylsulfanyl)benzoic acid
- IUPAC
- 3,5-dichloro-2-methylsulfanylbenzoic acid
- English name
- 3,5-Dichloro-2-(methylsulfanyl)benzoic acid
- Molecular formula
- C8H6Cl2O2S
- Molecular weight
- 237.1
Names & synonyms
3,5-dichloro-2-(methylsulfanyl)benzoic acid62176-41-4NSC99891NCIOpen2_007181DTXSID30295149NSC-99891AKOS0244088623,5-dichloro-2-(methylthio)benzoic acidBenzoic acid, 3,5-dichloro-2-(methylthio)-
Database identifiers
- CAS
62176-41-4- PubChem CID
- 264693
- DTXSID
DTXSID30295149- EC Number
- 126-489-1
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Melting point
- 150.3 · 150.3-151.6 °C(Solv: carbon tetrachloride (56-23-5))
- Boiling point
- 334.3 · 334.3±42.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 2.93 · 2.93±0.10(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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