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

• ChemBase ID: 33401
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: n1c(oc2c1cc(cc2)OC)S
• Canonical SMILES: COc1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12)
• InChIKey: QGTUVLRFJOUWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-methoxy-1,3-benzoxazole-2-thiol
• Synonyms: 2-Mercapto-5-methoxybenzo[d]oxazole; 5-Methoxy-2(3H)-benzoxazolethione; 5-Methoxybenzoxazole-2-thiol; 5-Methoxy-1,3-benzoxazole-2-thiol; 2-巯基-5-甲氧基苯并[d]噁唑; 5-甲氧基-2(3H)-苯并噁唑硫酮; 5-甲氧基苯并噁唑-2-硫醇

Database IDs

• CAS Number: 49559-83-3
• MDL Number: MFCD03030041
• PubChem SID: 160996708
• PubChem CID: 2772389

CALCULATED PROPERTIES

• Acid pKa: 7.038496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9277313
• LogD (pH = 7.4): 1.4571837
• Log P: 1.9396514
• Molar Refractivity: 46.6694 cm^3
• Polarizability: 19.415348 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-223 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-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): C8H7NO2S

DETAILS

Sigma Aldrich - 699993

Packaging
1 g in glass bottle