Propyl 2-thiocyanatoacetate
Basic information
- CAS
5349-21-3- Standard SMILES
CCCOC(=O)CSC#N- InChIKey
CVNWOVUZADASQH-UHFFFAOYSA-N- Molecular formula
- C6H9NO2S
- Average molar mass
- 159.21 g/mol
- Monoisotopic mass
- 159.0353997
Names & identifiers
- Preferred name
- Propyl 2-thiocyanatoacetate
- IUPAC
- propyl 2-thiocyanatoacetate
- English name
- Thiocyanatoacetic acid propyl ester
- Molecular formula
- C6H9NO2S
- Molecular weight
- 159.21
Names & synonyms
Propyl thiocyanatoacetate5349-21-3ATK1VM2J9ZNSC-1191propyl 2-thiocyanatoacetateRefChem:1097023Thiocyanatoacetic acid propyl esterThiocyano-essigsaeure-N-propyl-esterACETIC ACID, THIOCYANATO-, PROPYL ESTERNSC 1191BRN 4243692Thiocyano-essigsaeure-N-propyl-ester [German]
Show more names
n-Propyl-thiocyano-acetatUNII-ATK1VM2J9ZWLN: NCS1VO3Propyl (thiocyanato)acetateDTXSID60201672NSC1191ACETIC ACID, 2-THIOCYANATO-, PROPYL ESTER
Database identifiers
- CAS
5349-21-3- PubChem CID
- 21444
- DTXSID
DTXSID60201672- UNII
- ATK1VM2J9Z
- Nikkaji
- J54.975D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 241.2 · 241.2±23.0 °C(Predicted)
- Density
- 1.202 · 1.202 (estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- FDA UNII
- 1 VM2J9Z · ATK1VM2J9Z
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Related reactions
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Compound notes
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