2,1,3-benzothiadiazol-5-ylmethanol

• ChemBase ID: 80562
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: s1nc2c(n1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
• InChIKey: XJUBKVSCNJIWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-5-ylmethanol
• IUPAC Traditional name: 2,1,3-benzothiadiazol-5-ylmethanol
• Synonyms: 2,1,3-benzothiadiazol-5-ylmethanol

Database IDs

• CAS Number: 89795-51-7
• MDL Number: MFCD03086103
• PubChem SID: 162067682
• PubChem CID: 2776294

CALCULATED PROPERTIES

• Acid pKa: 14.76398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.349525
• LogD (pH = 7.4): 1.3495251
• Log P: 1.3495251
• Molar Refractivity: 43.3563 cm^3
• Polarizability: 17.24742 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Product Information

• Purity: 97%