6-chloro-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 89475
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: o1c2c(ccc(c2)Cl)[nH]c1=S
• Canonical SMILES: Clc1ccc2c(c1)oc(=S)[nH]2
• 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-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 6-chloro-3H-1,3-benzoxazole-2-thione
• Synonyms: 6-Chloro-2-benzoxazolethiol; 6-Chloro-3H-benzoxazole-2-thione; 6-chlorobenzoxazole-2(3h)-thione

Database IDs

• CAS Number: 22876-20-6
• MDL Number: MFCD01456482
• PubChem SID: 162076355
• PubChem CID: 2119214

CALCULATED PROPERTIES

• Acid pKa: 10.779151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8255386
• LogD (pH = 7.4): 2.8253686
• Log P: 2.8255408
• Molar Refractivity: 49.0599 cm^3
• Polarizability: 18.567106 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232°C

Product Information

• Purity: 98%