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

• ChemBase ID: 126736
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: N1=Cc2c(Oc3c1cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)Oc1ccccc1C=N2
• InChI: InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
• InChIKey: NPUACKRELIJTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: dibenz(b,f)(1,4)oxazepine
• Synonyms: CR gas

Database IDs

• CAS Number: 257-07-8
• PubChem SID: 162221064
• PubChem CID: 9213
• CHEMBL: 1085100
• Chemspider ID: 8858
• Wikipedia Title: CR_gas

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.374545
• LogD (pH = 7.4): 3.374548
• Log P: 3.3745482
• Molar Refractivity: 61.5704 cm^3
• Polarizability: 22.486202 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 °C
• Density: 1.160±0.10 g/cm^3