Basic information
- CAS
64047-45-6- Standard SMILES
CCCCCCCCCCCCOc1ccc(N=C=S)cc1- InChIKey
BZGDMMAQJCFOTC-UHFFFAOYSA-N- Molecular formula
- C19H29NOS
- Average molar mass
- 319.5 g/mol
- Monoisotopic mass
- 319.19698572
Names & identifiers
- Preferred name
- Isothiocyanic acid, p-dodecyloxyphenyl ester
- IUPAC
- 1-dodecoxy-4-isothiocyanatobenzene
- English name
- 4-Dodecyloxyphenyl isothiocyanate
- Molecular formula
- C19H29NOS
- Molecular weight
- 319.5
Names & synonyms
p-Dodecyloxyphenylisothiocyanate64047-45-6ISOTHIOCYANIC ACID, p-DODECYLOXYPHENYL ESTERDTXSID40214124NSC 403919RefChem:350185DTXCID401366154-Dodecyloxyphenyl isothiocyanateNSC403919Benzene, 1-(dodecyloxy)-4-isothiocyanato-1-(DODECYLOXY)-4-ISOTHIOCYANATOBENZENENSC-403919
Show more names
DB-316519
Database identifiers
- CAS
64047-45-6- PubChem CID
- 46698
- DTXSID
DTXSID40214124- Nikkaji
- J94.646J
Properties
Computed structural properties
- XLogP
- 9
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Boiling point
- 432.6 · 432.6±28.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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