5-fluoro-1,3-benzoxazole-2-thiol

• ChemBase ID: 141627
• Molecular Formular: C7H4FNOS
• Molecular Mass: 169.1761632
• Monoisotopic Mass: 168.99976297
• SMILES: c1cc2c(cc1F)nc(o2)S
• Canonical SMILES: Fc1ccc2c(c1)nc(o2)S
• 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-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-fluoro-1,3-benzoxazole-2-thiol
• Synonyms: 5-Fluoro-2(3H)-benzoxazolethiene; 5-Fluorobenzoxazole-2-thiol; 5-氟苯并噁唑-2-硫醇

Database IDs

• CAS Number: 13451-78-0
• MDL Number: MFCD08447021
• PubChem SID: 162235861
• PubChem CID: 10797208

CALCULATED PROPERTIES

• Acid pKa: 6.5387535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2035012
• LogD (pH = 7.4): 1.4273528
• Log P: 2.2400246
• Molar Refractivity: 40.4226 cm^3
• Polarizability: 16.570614 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4FNOS

DETAILS

Sigma Aldrich - 699969

Packaging
1 g in glass bottle