4-(isothiocyanatomethyl)phenol

• ChemBase ID: 170271
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1(ccc(cc1)CN=C=S)O
• Canonical SMILES: S=C=NCc1ccc(cc1)O
• InChI: InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
• InChIKey: ATKWJXUJUNLTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isothiocyanatomethyl)phenol
• IUPAC Traditional name: 4-(isothiocyanatomethyl)phenol
• Synonyms: 4-Isothiocyanatomethyl-phenol; 4-Hydroxybenzyl Isothiocyanate

Database IDs

• CAS Number: 2086-86-4
• PubChem SID: 164226181
• PubChem CID: 160611

CALCULATED PROPERTIES

• Acid pKa: 9.480714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4905126
• LogD (pH = 7.4): 2.4869874
• Log P: 2.490558
• Molar Refractivity: 47.9226 cm^3
• Polarizability: 18.491787 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H829680

Antitumor. Human erythroleukemic K562 cells.

REFERENCES

• Leoni, O., et al.: Bioorg. Med. Chem., 5, 1799 (1997)