2-[(4-Chlorophenyl)methylsulfanyl]benzoate
Basic information
- CAS
15887-84-0- Standard SMILES
O=C([O-])c1ccccc1SCc1ccc(Cl)cc1- InChIKey
XYLALGWPEGHXHS-UHFFFAOYSA-M- Molecular formula
- C14H10ClO2S-
- Average molar mass
- 277.7 g/mol
- Monoisotopic mass
- 277.0090034
Names & identifiers
- Preferred name
- 2-[(4-Chlorophenyl)methylsulfanyl]benzoate
- IUPAC
- 2-[(4-chlorophenyl)methylsulfanyl]benzoate
- English name
- 2-[(4-Chlorobenzyl)sulfanyl]benzenecarboxylic acid
- Molecular formula
- C14H11ClO2S
- Molecular weight
- 278.75
Names & synonyms
2-[(4-chlorophenyl)methylsulfanyl]benzoateDTXSID604261612-{[(4-chlorophenyl)methyl]sulfanyl}benzoate2-[(4-chlorobenzyl)thio]benzoic acid2-[(4-CHLOROBENZYL)SULFANYL]BENZOIC ACID2-[(4-chlorophenyl)methylthio]benzoic acidBenzoic acid, 2-[[(4-chlorophenyl)methyl]thio]-2-[(4-Chlorobenzyl)sulfanyl]benzenecarboxylic acid
Database identifiers
- CAS
15887-84-0- PubChem CID
- 6934201
- DTXSID
DTXSID60426161
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- -1
- Complexity
- 271
Physicochemical properties
- Melting point
- 212 · 212-215°C
- Boiling point
- 433 · 433.0±35.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 3.49 · 3.49±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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Related reactions
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Compound notes
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