5-fluoro-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 296751
• Molecular Formular: C7H4FNOS
• Molecular Mass: 169.1761632
• Monoisotopic Mass: 168.99976297
• SMILES: c1cc2c(cc1F)[nH]c(=S)o2
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=S)o2
• InChI: InChI=1S/C7H4FNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
• InChIKey: UVHVJSJZCPFGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 5-fluoro-3H-1,3-benzoxazole-2-thione
• Synonyms: 5-Fluoro-2-mercaptobenzoxazole; 5-Fluorobenzoxazole-2-thiol; 5-氟苯并恶唑-2-硫醇

Database IDs

• CAS Number: 13451-78-0
• MDL Number: MFCD08447021
• PubChem SID: 180682282
• PubChem CID: 10797208

CALCULATED PROPERTIES

• Acid pKa: 10.60798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3641949
• LogD (pH = 7.4): 2.3639426
• Log P: 2.3641982
• Molar Refractivity: 44.4715 cm^3
• Polarizability: 16.372301 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A

Product Information

• Purity: 97%