5,7-dichloro-1,3-benzoxazole-2-thiol

• ChemBase ID: 275735
• Molecular Formular: C7H3Cl2NOS
• Molecular Mass: 220.07582
• Monoisotopic Mass: 218.93124008
• SMILES: n1c2c(oc1S)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(o2)S
• InChI: InChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12)
• InChIKey: MSZMZTZSFPXXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5,7-dichloro-1,3-benzoxazole-2-thiol
• Synonyms: 5,7-dichloro-1,3-benzoxazole-2-thiol

Database IDs

• MDL Number: MFCD02615317
• PubChem SID: 164331645
• PubChem CID: 723308

CALCULATED PROPERTIES

• Acid pKa: 6.191882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2283373
• LogD (pH = 7.4): 2.2767203
• Log P: 3.305412
• Molar Refractivity: 49.8158 cm^3
• Polarizability: 20.71662 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.759

Product Information

• Purity: 95%