Basic information
- CAS
5416-94-4- Standard SMILES
CCCCCCCSC#N- InChIKey
MAYXOEYPLLPIBN-UHFFFAOYSA-N- Molecular formula
- C8H15NS
- Average molar mass
- 157.28 g/mol
- Monoisotopic mass
- 157.09252066
Names & identifiers
- Preferred name
- Thiocyanic acid, heptyl ester
- IUPAC
- heptyl thiocyanate
- English name
- Heptyl thiocyanate
- Molecular formula
- C8H15NS
- Molecular weight
- 157.28
Names & synonyms
Heptyl thiocyanate5416-94-4Thiocyanic acid, heptyl esterZIC9NK498UNSC-7322DTXSID20202509RefChem:1099994DTXCID00125000(heptylsulfanyl)carbonitrileNSC 7322BRN 1749810AI3-18432
Show more names
thiocyanicacid,heptylester
UNII-ZIC9NK498USCHEMBL6241827NSC7322AKOS006272439DB-319629
Database identifiers
- CAS
5416-94-4- PubChem CID
- 94901
- DTXSID
DTXSID20202509- UNII
- ZIC9NK498U
- Nikkaji
- J1.449.185F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Boiling point
- 235 °C · 235°C (rough estimate)
- Density
- 0.92 · 0.9200
- refractive index
- 1.627 · 1.6270 (estimate)
- FDA UNII
- 9 NK498U · ZIC9NK498U
Chemistry & industry
Suppliers1 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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