Basic information
- CAS
5335-85-3- Standard SMILES
CCN(Cc1ccccc1)c1ccc(SC#N)cc1- InChIKey
ISFGBUJGOHTLFM-UHFFFAOYSA-N- Molecular formula
- C16H16N2S
- Average molar mass
- 268.4 g/mol
- Monoisotopic mass
- 268.10341969
Overview
See also: 4-(N-Benzyl-N-ethylamino)phenyl thiocyanate (annotation moved to).
Names & identifiers
- Preferred name
- 4-[Benzyl(ethyl)amino]phenyl thiocyanate
- IUPAC
- [4-[benzyl(ethyl)amino]phenyl] thiocyanate
- English name
- NSC 993
- Molecular formula
- C16H16N2S
- Molecular weight
- 268.37664
Names & synonyms
5335-85-34-[benzyl(ethyl)amino]phenyl thiocyanateNSC993SCHEMBL3414300DTXSID30277162NSC 993NSC-993AKOS024341122THIOCYANIC AICD, 4-(N-BENZYL-N-ETHYL)PHENYL ESTER4-(N-BENZYL-N-ETHYLAMINO)PHENYL THIOCYANATEThiocyanic acid 4-[ethyl(phenylmethyl)amino]phenyl ester
Database identifiers
- CAS
5335-85-3- PubChem CID
- 219554
- DTXSID
DTXSID30277162
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410-H335-H315-H319
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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,GHS09
- Hazard statements
- H410-H335-H315-H319
- Precautionary statements
- P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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