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

• ChemBase ID: 40030
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1nc(cs1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1csnn1
• InChI: InChI=1S/C8H6N2OS/c11-7-3-1-2-6(4-7)8-5-12-10-9-8/h1-5,11H
• InChIKey: IZLRQXRSXFYSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303149-00-0
• MDL Number: MFCD00792977
• PubChem SID: 162044793
• PubChem CID: 1471827

CALCULATED PROPERTIES

• Acid pKa: 9.525891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2914526
• LogD (pH = 7.4): 2.2882762
• Log P: 2.291494
• Molar Refractivity: 47.1011 cm^3
• Polarizability: 18.807346 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: Harmful/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%