Basic information
- CAS
2402-00-8- Standard SMILES
N#CSc1cccc(Cl)c1- InChIKey
RJIGKFDRWHAWBT-UHFFFAOYSA-N- Molecular formula
- C7H4ClNS
- Average molar mass
- 169.63 g/mol
- Monoisotopic mass
- 168.975298
Names & identifiers
- Preferred name
- Thiocyanic acid, 3-chlorophenyl ester
- IUPAC
- (3-chlorophenyl) thiocyanate
Names & synonyms
3-ChlorophenylthiocyanateThiocyanic acid, 3-chlorophenyl esterm-Chlorophenyl thiocyanateBRN 20444812402-00-8DTXSID401787523-06-00-01034 (Beilstein Handbook Reference)RefChem:385118DTXCID001012433-Chlorophenyl thiocyanateSCHEMBL6245615
Database identifiers
- CAS
2402-00-8- PubChem CID
- 200633
- DTXSID
DTXSID40178752- Nikkaji
- J48.841K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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