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

• ChemBase ID: 142677
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1ccc(cc1)COc1ccc2c(c1)oc(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C14H11NO3/c16-14-15-12-7-6-11(8-13(12)18-14)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
• InChIKey: JVUPJESJQYCFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(benzyloxy)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Benzyloxy-2-benzoxazolinone; 6-苄氧基-2-苯并噁唑酮

Database IDs

• CAS Number: 158822-84-5
• MDL Number: MFCD07369766
• PubChem SID: 162236903; 24883954
• PubChem CID: 16217935

CALCULATED PROPERTIES

• Acid pKa: 9.658205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8983998
• LogD (pH = 7.4): 2.896158
• Log P: 2.8984284
• Molar Refractivity: 67.34 cm^3
• Polarizability: 25.414085 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-186 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11NO3

DETAILS

Sigma Aldrich - 653462

Packaging
1, 5 g in glass bottle