1,3-benzoxazole-2-thiol

• ChemBase ID: 85677
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: n1c(oc2c1cccc2)S
• Canonical SMILES: Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
• InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 2(3H)-benzoxazolethione
• Synonyms: 2-Benzoxazolethiol; 2-Mercaptobenzoxazole; benzo[d]oxazole-2-thiol; 2-Benzoxazole-2-thiol; 1,3-Benzoxazole-2-thiol; 2-Sulphanyl-1,3-benzoxazole; 2-Mercapto-1,3-benzoxazole; 2-Thio-1,3-benzoxazole; 2-MERCAPTOBENZOXAZOLE; 苯并噁唑-2-硫醇; 2-巯基苯并噁唑; 2-巯基苯并恶唑

Database IDs

• CAS Number: 2382-96-9
• EC Number: 219-191-9
• MDL Number: MFCD00005769
• Beilstein Number: 119483
• PubChem SID: 24896846; 162072793
• PubChem CID: 712377

CALCULATED PROPERTIES

• Acid pKa: 7.2037334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0891368
• LogD (pH = 7.4): 1.7120154
• Log P: 2.0973227
• Molar Refractivity: 40.2062 cm^3
• Polarizability: 16.909256 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-194°C; 192-195 °C; 192-195 °C(lit.); 192-195°C

Safety Information

• Storage Warning: Irritant
• RTECS: DM4882500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H5NOS

DETAILS

MP Biomedicals - 05204721

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M3507

Packaging
10 g in glass bottle

Sigma Aldrich - 63750

Other Notes
Reagent used in the synthesis of unsymmetric sulfides1

REFERENCES

• If the two alkyl groups are identical the reaction can be run as a one-pot sequence.
• Successive alkylation with different alkyl halides provides a route to unsymmmetrical dialkyl sulfides: J. Org. Chem., 48, 3842 (1983):