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

• ChemBase ID: 40028
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1nc(c2c(O)cccc2)cs1
• Canonical SMILES: Oc1ccccc1c1csnn1
• InChI: InChI=1S/C8H6N2OS/c11-8-4-2-1-3-6(8)7-5-12-10-9-7/h1-5,11H
• InChIKey: SAEWPOWUMHQORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59834-06-9
• MDL Number: MFCD00792963
• PubChem SID: 162044791
• PubChem CID: 2767447

CALCULATED PROPERTIES

• Acid pKa: 8.88726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2913165
• LogD (pH = 7.4): 2.2776747
• Log P: 2.291494
• Molar Refractivity: 47.1011 cm^3
• Polarizability: 18.812284 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%