3-propanoyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 87228
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1(c2ccccc2oc1=O)C(=O)CC
• Canonical SMILES: CCC(=O)n1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3
• InChIKey: VBWYZPGRKYRKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanoyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-propanoyl-1,3-benzoxazol-2-one
• Synonyms: N-Propionyl-2-benzoxazolinone 98%; 3-propionyl-2-benzoxazolinone

Database IDs

• CAS Number: 33388-19-1
• MDL Number: MFCD00995368
• PubChem SID: 162074344
• PubChem CID: 843791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6611608
• LogD (pH = 7.4): 1.6611608
• Log P: 1.6611608
• Molar Refractivity: 48.6762 cm^3
• Polarizability: 18.932592 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%