6-chloro-1,3-benzoxazole-2-thiol

• ChemBase ID: 33407
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: n1c(oc2c1ccc(c2)Cl)S
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)S
• InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
• InChIKey: HAASPZUBSZGCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 6-chloro-1,3-benzoxazole-2-thiol
• Synonyms: 6-Chloro-1,3-benzoxazole-2-thiol; 6-CHLORO-2-MERCAPTOBENZOXAZOLE

Database IDs

• CAS Number: 22876-20-6
• MDL Number: MFCD00800495
• PubChem SID: 160996714
• PubChem CID: 2119214

CALCULATED PROPERTIES

• Acid pKa: 6.5681562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.667136
• LogD (pH = 7.4): 1.9083061
• Log P: 2.7013674
• Molar Refractivity: 45.011 cm^3
• Polarizability: 18.773518 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%