6-(2-hydroxyethanesulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 144948
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: c1cc2c(cc1S(=O)(=O)CCO)oc(=O)[nH]2
• Canonical SMILES: OCCS(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-7-8(5-6)15-9(12)10-7/h1-2,5,11H,3-4H2,(H,10,12)
• InChIKey: NLKFSULXKPSHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethanesulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(2-hydroxyethanesulfonyl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-[(2-Hydroxyethyl)sulfonyl]benzoxazol-2-(3H)-one; 6-((2-hydroxyethyl)sulfonyl)benzoxazol-2-(3h)one; 6-(2-羟乙基砜基)苯并噁唑酮

Database IDs

• CAS Number: 5031-74-3
• EC Number: 225-722-5
• MDL Number: MFCD03094038
• PubChem SID: 162239160; 24879027
• PubChem CID: 78732

CALCULATED PROPERTIES

• Acid pKa: 9.232007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36605412
• LogD (pH = 7.4): -0.37200662
• Log P: -0.36597764
• Molar Refractivity: 56.0635 cm^3
• Polarizability: 21.9182 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-210 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H9NO5S

DETAILS

Sigma Aldrich - 548286

Packaging
5, 25 g in glass bottle