(2-13C)-1,3-benzoxazol-2-(18O)ol

• ChemBase ID: 136000
• Molecular Formular: C7H5NO2
• Molecular Mass: 138.11251584
• Monoisotopic Mass: 138.03962962
• SMILES: c1ccc2c(c1)n[13c](o2)[18OH]
• Canonical SMILES: [18OH][13c]1nc2c(o1)cccc2
• InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/i7+1,9+2
• InChIKey: ASSKVPFEZFQQNQ-SEDCJYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)-1,3-benzoxazol-2-(^1^8O)ol
• IUPAC Traditional name: (2-^1^3C)-1,3-benzoxazol-2-(^1^8O)ol
• Synonyms: 5-Chloro-2-hydroxybenzoxazole-2-13C,18O(hydroxy-18O); Chlorzoxazone-2-13C-hydroxy-18O; 5-氯-2-羟基苯并噁唑-2-13C,18O(羟基-18O); 氯唑沙宗-2-13C-羟基-18O

Database IDs

• MDL Number: MFCD12546020
• PubChem SID: 162230271
• PubChem CID: 71309534

CALCULATED PROPERTIES

• Acid pKa: 7.021846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6882629
• LogD (pH = 7.4): 1.2146056
• Log P: 1.7005501
• Molar Refractivity: 34.1773 cm^3
• Polarizability: 14.432248 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 95 atom % 18O; 99 atom % 13C
• Mol. Weight: mol wt 172.45 by atom % calculation
• Empirical Formula (Hill Notation): C613CH4ClNO18O

DETAILS

Sigma Aldrich - 701726

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.