2-(trichloromethyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 85562
• Molecular Formular: C9H4Cl3NO2
• Molecular Mass: 264.49256
• Monoisotopic Mass: 262.93076141
• SMILES: n1c(oc(=O)c2c1cccc2)C(Cl)(Cl)Cl
• Canonical SMILES: O=c1oc(nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H4Cl3NO2/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(14)15-8/h1-4H
• InChIKey: BPVRIUJRPIPTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloromethyl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(trichloromethyl)-3,1-benzoxazin-4-one
• Synonyms: 2-(trichloromethyl)-4H-3,1-benzoxazin-4-one

Database IDs

• MDL Number: MFCD00111306
• PubChem SID: 162072678
• PubChem CID: 2795437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2549896
• LogD (pH = 7.4): 3.2549896
• Log P: 3.2549896
• Molar Refractivity: 60.9547 cm^3
• Polarizability: 22.302553 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true