1-decyl-4-isothiocyanatobenzene

• ChemBase ID: 52360
• Molecular Formular: C17H25NS
• Molecular Mass: 275.4521
• Monoisotopic Mass: 275.17077081
• SMILES: c1(ccc(cc1)CCCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCc1ccc(cc1)N=C=S
• InChI: InChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3
• InChIKey: KLRFMWXUZQXOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-decyl-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-decyl-4-isothiocyanatobenzene
• Synonyms: 4-Decylphenyl isothiocyanate

Database IDs

• CAS Number: 206559-54-8
• MDL Number: MFCD00060702
• PubChem SID: 162057123
• PubChem CID: 590739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5096083
• LogD (pH = 7.4): 7.50961
• Log P: 7.5096107
• Molar Refractivity: 89.5711 cm^3
• Polarizability: 34.449596 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40°C

Safety Information

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