4-(1,2,3-thiadiazol-4-yl)phenol

• ChemBase ID: 12248
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1(ccc(cc1)c1nnsc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C8H6N2OS/c11-7-3-1-6(2-4-7)8-5-12-10-9-8/h1-5,11H
• InChIKey: WZYGGUZFRLVCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)phenol
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)phenol
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)phenol

Database IDs

• CAS Number: 59834-05-8
• MDL Number: MFCD00052106
• PubChem SID: 160975555
• PubChem CID: 2796860

CALCULATED PROPERTIES

• Acid pKa: 9.276669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2914212
• LogD (pH = 7.4): 2.2858
• Log P: 2.291494
• Molar Refractivity: 47.1011 cm^3
• Polarizability: 18.803383 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/0.75mm; 105°C/1mm
• Partition Coefficient: 1.067
• Hydrophobicity(logP): 1.467

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%