7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 287001
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: O=C1COc2cc(Cl)ccc2N1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C8H6ClNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: QGHYYLMIQSZWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Chloro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 27320-99-6
• PubChem SID: 180672532
• PubChem CID: 11830086

CALCULATED PROPERTIES

• Acid pKa: 11.609031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3586583
• LogD (pH = 7.4): 1.3586332
• Log P: 1.3586587
• Molar Refractivity: 45.6299 cm^3
• Polarizability: 17.09012 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%