2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 122024
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: C1(=O)Nc2c(Oc3c1cccc3)cccc2
• Canonical SMILES: O=C1Nc2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
• InChIKey: OXMPDOZBQGHTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• IUPAC Traditional name: 2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• Synonyms: dibenzo[b,f][1,4]oxazepin-11(10H)-one; 10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one; 10,11-二氢二苯并[b,f][1,4]噁杂-11-酮

Database IDs

• CAS Number: 3158-85-8
• EC Number: 221-601-6
• MDL Number: MFCD00005074
• PubChem SID: 162216377; 24849442
• PubChem CID: 72374

CALCULATED PROPERTIES

• Polarizability: 22.939001 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.010147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5921593
• LogD (pH = 7.4): 2.5911608
• Log P: 2.592172
• Molar Refractivity: 61.7743 cm^3

PROPERTIES

Physical Property

• Melting Point: 211-213 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%
• Empirical Formula (Hill Notation): C13H9NO2

DETAILS

Sigma Aldrich - 154458

Packaging
1, 10 g in glass bottle