2-phenyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 110006
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: O=c1oc(nc2ccccc12)c1ccccc1
• Canonical SMILES: O=c1oc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H
• InChIKey: HTTLBYITFHMYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-phenyl-3,1-benzoxazin-4-one
• Synonyms: 2-Phenyl-3,1-benzoxazin-4-one; Bentranil; BENZOYLANTHRANIL; 2-苯基-3,1-苯并恶嗪-4-酮; 苯草灭

Database IDs

• CAS Number: 1022-46-4
• MDL Number: MFCD00043598
• Beilstein Number: 170624
• PubChem SID: 24863572; 162095383
• PubChem CID: 13926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3567755
• LogD (pH = 7.4): 3.3567755
• Log P: 3.3567755
• Molar Refractivity: 66.1106 cm^3
• Polarizability: 24.297188 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)
• Boiling Point: 189-192 °C/8 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9NO2

DETAILS

MP Biomedicals - 05213361

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 37872

Legal Information
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