6-(2,3-dihydro-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

• ChemBase ID: 107716
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: O=C1C=CC=C/C/1=c/1\[nH]c2ccccc2o1
• Canonical SMILES: O=C1C=CC=C/C/1=c\1/oc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,14H
• InChIKey: UWUSYRFTCSSHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one
• IUPAC Traditional name: 6-(3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one
• Synonyms: 2-(o-HYDROXYPHENYL)BENZOXAZOLE

Database IDs

• CAS Number: 835-64-3
• EC Number: 212-642-0
• PubChem SID: 162094860
• PubChem CID: 5359508

CALCULATED PROPERTIES

• Acid pKa: 11.492347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.527981
• LogD (pH = 7.4): 2.5279481
• Log P: 2.5279815
• Molar Refractivity: 74.2838 cm^3
• Polarizability: 22.916454 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SJ7520000

DETAILS

MP Biomedicals - 05204715

MP Biomedicals Rare Chemical collection