5-nitro-1,3-benzoxazole-2-thiol

• ChemBase ID: 250147
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: n1c(oc2c1cc([N+](=O)[O-])cc2)S
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)
• InChIKey: FQOGSTGLRLMQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-nitro-1,3-benzoxazole-2-thiol
• Synonyms: 5-nitro-1,3-benzoxazole-2-thiol

Database IDs

• CAS Number: 22876-21-7
• MDL Number: MFCD00524789
• PubChem SID: 164306057
• PubChem CID: 786293

CALCULATED PROPERTIES

• Acid pKa: 6.6175437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0066183
• LogD (pH = 7.4): 1.2773958
• Log P: 2.0373068
• Molar Refractivity: 46.5267 cm^3
• Polarizability: 18.807995 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%; 98%