4-(2-isothiocyanatoethyl)phenol

• ChemBase ID: 24967
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: C(=S)=NCCc1ccc(cc1)O
• Canonical SMILES: S=C=NCCc1ccc(cc1)O
• InChI: InChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2
• InChIKey: DDWUOCNNMSTNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-isothiocyanatoethyl)phenol
• IUPAC Traditional name: 4-(2-isothiocyanatoethyl)phenol
• Synonyms: 4-(2-Isothiocyanatoethyl)phenol

Database IDs

• MDL Number: MFCD09971838
• PubChem SID: 160988274
• PubChem CID: 10442282

CALCULATED PROPERTIES

• Acid pKa: 10.216423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7792108
• LogD (pH = 7.4): 2.7785604
• Log P: 2.7792192
• Molar Refractivity: 52.6776 cm^3
• Polarizability: 20.260962 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false