[(3,4-Dichlorophenyl)thio]acetic acid
Basic information
- CAS
21248-51-1- Standard SMILES
O=C(O)CSc1ccc(Cl)c(Cl)c1- InChIKey
KBDQNOMRWXPWIY-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O2S
- Average molar mass
- 237.1 g/mol
- Monoisotopic mass
- 235.946556
Names & identifiers
- Preferred name
- [(3,4-Dichlorophenyl)thio]acetic acid
- IUPAC
- 2-(3,4-dichlorophenyl)sulfanylacetic acid
- English name
- [(3,4-Dichlorophenyl)thio]acetic acid
- Molecular formula
- C8H6Cl2O2S
- Molecular weight
- 237.1
Names & synonyms
21248-51-1[(3,4-dichlorophenyl)thio]acetic acid2-[(3,4-Dichlorophenyl)thio]acetic acid2-((3,4-Dichlorophenyl)thio)acetic acidCBDivE_001511SCHEMBL4272628KBDQNOMRWXPWIY-UHFFFAOYSA-NDTXSID301278198MFCD00460413AKOS009097486SY403723(3.4-dichloro-phenylsulfanyl)-acetic acid
Show more names
(3,4-DICHLORO-PHENYLSULFANYL)-ACETIC ACIDAcetic acid, 2-[(3,4-dichlorophenyl)thio]-
[(3,4-Dichlorophenyl)sulfanyl]acetic acid
Database identifiers
- CAS
21248-51-1- PubChem CID
- 2828993
- DTXSID
DTXSID301278198- EC Number
- 114-153-7
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Boiling point
- 376.6 · 376.6±42.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 3 · 3.00±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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Related reactions
2 records
Compound notes
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