(4-isothiocyanatobutyl)benzene

• ChemBase ID: 86957
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: S=C=NCCCCc1ccccc1
• Canonical SMILES: S=C=NCCCCc1ccccc1
• InChI: InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
• InChIKey: CCBQOLFAKKAMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-isothiocyanatobutyl)benzene
• IUPAC Traditional name: 4-phenylbutylisothiocyanate
• Synonyms: 4-phenylbutyl isothiocyanate; 4-PHENYLBUTYLISOLTHIOCYANATE

Database IDs

• CAS Number: 61499-10-3
• MDL Number: MFCD00052335
• PubChem SID: 162074073
• PubChem CID: 124881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9719217
• LogD (pH = 7.4): 3.9719217
• Log P: 3.9719217
• Molar Refractivity: 59.8987 cm^3
• Polarizability: 23.39395 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.114 g/ml

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02193778

A synthetic phenylisothiocyanate which inhibits chemically induced carcinogenesis and induces Phase II detoxifying enzyme activity.

REFERENCES

• Wilkinson, J.T., et al., Carcinogenesis , 16 : 1011-15 (1995).