5-Phenylpentyl isothiocyanate

Base Information

• Chemical Name: 5-Phenylpentyl isothiocyanate
• CAS No.: 133920-05-5
• Molecular Formula: C12H15 N S
• Molecular Weight: 205.324
• DSSTox Substance ID: DTXSID70158421
• Nikkaji Number: J399.071K
• ChEMBL ID: CHEMBL2151310
• Mol file: 133920-05-5.mol

Synonyms:5-Phenylpentyl isothiocyanate;5-isothiocyanatopentylbenzene;133920-05-5;CCRIS 8258;(5-Isothiocyanatopentyl)Benzene;Benzene, (5-isothiocyanatopentyl)-;benzyl-butylisothiocyanate;SCHEMBL9493211;CHEMBL2151310;US9963444, Example 2;DTXSID70158421;XTHYKVRNGUYFOS-UHFFFAOYSA-N;BDBM393299

Chemical Property of 5-Phenylpentyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0003mmHg at 25°C
• Boiling Point: 331.4°Cat760mmHg
• Flash Point: 161.7°C
• PSA: 44.45000
• Density: 0.97g/cm³
• LogP: 3.50220
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 205.09252066
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCCN=C=S