Basic information
- CAS
21681-87-8- Standard SMILES
N#CCSCc1ccc(Cl)cc1- InChIKey
JMUXEZCHNRYQJU-UHFFFAOYSA-N- Molecular formula
- C9H8ClNS
- Average molar mass
- 197.69 g/mol
- Monoisotopic mass
- 197.0065981
Names & identifiers
- Preferred name
- 2-(((4-Chlorophenyl)methyl)sulfanyl)acetonitrile
- IUPAC
- 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile
Names & synonyms
2-{[(4-chlorophenyl)methyl]sulfanyl}acetonitrile21681-87-82-(((4-Chlorophenyl)methyl)sulfanyl)acetonitrile2-([(4-CHLOROPHENYL)METHYL]SULFANYL)ACETONITRILERefChem:446872102-817-92-[(4-chlorophenyl)methylsulfanyl]acetonitrileSCHEMBL11272733JMUXEZCHNRYQJU-UHFFFAOYSA-N4-Chlorobenzylmercapto-acetonitrileWAA68187AKOS022417131
Show more names
EN300-243703G40166Z18433100
Database identifiers
- CAS
21681-87-8- PubChem CID
- 28958499
- EC Number
- 102-817-9
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
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]
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)
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
1 records
Compound notes
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