2,5-Dichloropentyl isothiocyanate
Basic information
- CAS
380482-28-0- Standard SMILES
S=C=NCC(Cl)CCCCl- InChIKey
RLOWUJXVPSIYHE-UHFFFAOYSA-N- Molecular formula
- C6H9Cl2NS
- Average molar mass
- 198.11 g/mol
- Monoisotopic mass
- 196.9832759
Names & identifiers
- Preferred name
- 2,5-Dichloropentyl isothiocyanate
- IUPAC
- 2,5-dichloro-1-isothiocyanatopentane
- English name
- 2,5-Dichloropentyl isothiocyanate
- Molecular formula
- C6H9Cl2NS
- Molecular weight
- 198.11
Names & synonyms
2,5-Dichloropentyl isothiocyanate380482-28-02,5-dichloro-1-isothiocyanatopentaneMFCD013108062,5-dichloro-1-isothiocyanato-pentaneDTXSID30397793AKOS006346218DB-0200512,5-Dichloropentyl isothiocyate, 98%Pentane, 2,5-dichloro-1-isothiocyanato-
Database identifiers
- CAS
380482-28-0- PubChem CID
- 3889623
- DTXSID
DTXSID30397793
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Density
- 1 · 1,26 g/cm3
- HazardClass
- IRRITANT-HARMFUL
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
- hazard_class
- IRRITANT-HARMFUL
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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