Acetic acid, thiocyanato-, cyclohexyl ester
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Basic information
- CAS
5349-27-9- Standard SMILES
N#CSCC(=O)OC1CCCCC1- InChIKey
ZSPGSFWBGIOVLF-UHFFFAOYSA-N- Molecular formula
- C9H13NO2S
- Average molar mass
- 199.27 g/mol
- Monoisotopic mass
- 199.06669983
Names & identifiers
- Preferred name
- Acetic acid, thiocyanato-, cyclohexyl ester
- IUPAC
- cyclohexyl 2-thiocyanatoacetate
- English name
- Thiocyanatoacetic acid cyclohexyl ester
- Molecular formula
- C9H13NO2S
- Molecular weight
- 199.27
Names & synonyms
CyklohexylthiokyanoacetatACETIC ACID, THIOCYANATO-, CYCLOHEXYL ESTER5349-27-9Cyklohexylester kyseliny thiokyanooctoveH2NM9K22RGNSC-1200Cyklohexylthiokyanoacetat [Czech]Thiocyanatoacetate cyclohexyl esterNSC 1200Cyklohexylester kyseliny thiokyanooctove [Czech]BRN 3259501UNII-H2NM9K22RG
Show more names
Thiocyanatoacetic acid cyclohexyl ester
WLN: L6TJ AOV1SCNCyklohexylester kyseliny thiokyanooctove [Czech]Cyclohexyl (thiocyanato)acetateSCHEMBL27674084DTXSID20201673NSC1200CYCLOHEXANOL, THIOCYANATOACETATEACETIC ACID, 2-THIOCYANATO-, CYCLOHEXYL ESTER
Database identifiers
- CAS
5349-27-9- PubChem CID
- 21445
- DTXSID
DTXSID20201673- UNII
- H2NM9K22RG
- Nikkaji
- J54.972J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Boiling point
- 208 °C · 208°C (rough estimate)
- Density
- 1.1991 · 1.1991 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- FDA UNII
- 2 NM9K22RG · H2NM9K22RG
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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