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

• ChemBase ID: 141626
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: c1cc2c(cc1Br)nc(o2)S
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
• InChIKey: YFFBNUPHVZYFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-bromo-1,3-benzoxazole-2-thiol
• Synonyms: 5-Bromo-2(3H)-benzoxazolethione; 5-Bromobenzoxazole-2-thiol; 5-溴-2(3H)-苯并噁唑硫酮; 5-溴苯并噁唑-2-硫醇

Database IDs

• CAS Number: 439607-87-1
• MDL Number: MFCD08447020
• PubChem SID: 162235860
• PubChem CID: 10633197

CALCULATED PROPERTIES

• Acid pKa: 6.591735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8335814
• LogD (pH = 7.4): 2.0888128
• Log P: 2.8660753
• Molar Refractivity: 47.829 cm^3
• Polarizability: 19.686504 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-284 °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): C7H4BrNOS

DETAILS

Sigma Aldrich - 699977

Packaging
1 g in glass bottle