5-chloro-7-methyl-1,3-benzoxazole-2-thiol

• ChemBase ID: 276117
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(oc2c1cc(cc2C)Cl)S
• Canonical SMILES: Clc1cc(C)c2c(c1)nc(o2)S
• InChI: InChI=1S/C8H6ClNOS/c1-4-2-5(9)3-6-7(4)11-8(12)10-6/h2-3H,1H3,(H,10,12)
• InChIKey: MBALKXWCAQHOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08063010
• PubChem SID: 164332027
• PubChem CID: 10608073

CALCULATED PROPERTIES

• Acid pKa: 6.7675447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1928225
• LogD (pH = 7.4): 2.5560822
• Log P: 3.2147887
• Molar Refractivity: 50.0522 cm^3
• Polarizability: 20.534452 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 3.526

Product Information

• Purity: 95%