2,5-dichloro-1-isothiocyanatopentane

• ChemBase ID: 52376
• Molecular Formular: C6H9Cl2NS
• Molecular Mass: 198.11336
• Monoisotopic Mass: 196.98327565
• SMILES: C(C(CCCCl)Cl)N=C=S
• Canonical SMILES: ClCCCC(CN=C=S)Cl
• InChI: InChI=1S/C6H9Cl2NS/c7-3-1-2-6(8)4-9-5-10/h6H,1-4H2
• InChIKey: RLOWUJXVPSIYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-1-isothiocyanatopentane
• IUPAC Traditional name: 2,5-dichloro-1-isothiocyanatopentane
• Synonyms: 2,5-Dichloropentyl isothiocyanate

Database IDs

• CAS Number: 380482-28-0
• MDL Number: MFCD01310806
• PubChem SID: 162057139
• PubChem CID: 3889623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0357192
• LogD (pH = 7.4): 3.0357192
• Log P: 3.0357192
• Molar Refractivity: 49.1959 cm^3
• Polarizability: 19.326218 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/1mm
• Density: 1.26

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%