Isothiocyanic acid, 2-cyanoethyl ester
Basic information
- CAS
18967-32-3- Standard SMILES
N#CCCN=C=S- InChIKey
NLXGQEJKDMXLBG-UHFFFAOYSA-N- Molecular formula
- C4H4N2S
- Average molar mass
- 112.16 g/mol
- Monoisotopic mass
- 112.00951913
Names & identifiers
- Preferred name
- Isothiocyanic acid, 2-cyanoethyl ester
- IUPAC
- 3-isothiocyanatopropanenitrile
- English name
- 2-Cyanoethyl isothiocyanate
- Molecular weight
- 0
Names & synonyms
2-Cyanoethyl isothiocyanate18967-32-3ISOTHIOCYANIC ACID, 2-CYANOETHYL ESTERBRN 1701175DTXSID401723764-04-00-02556 (Beilstein Handbook Reference)RefChem:350178DTXCID00948673-isothiocyanatopropanenitrilePropanenitrile, 3-isothiocyanato-SCHEMBL7094937NLXGQEJKDMXLBG-UHFFFAOYSA-N
Show more names
G46803EN300-6732873
Database identifiers
- CAS
18967-32-3- PubChem CID
- 29349
- DTXSID
DTXSID40172376- Nikkaji
- J41.494H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
3 records
Compound notes
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