6,8-dichloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 113955
• Molecular Formular: C8H3Cl2NO3
• Molecular Mass: 232.02032
• Monoisotopic Mass: 230.94899832
• SMILES: c12c(=O)oc(=O)[nH]c1c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2H,(H,11,13)
• InChIKey: VOCGTJXVKKCXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6,8-dichloro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6,8-Dichloro-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 4693-00-9
• MDL Number: MFCD00186042
• PubChem SID: 162100168
• PubChem CID: 78413

CALCULATED PROPERTIES

• Acid pKa: 9.007443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6840694
• LogD (pH = 7.4): 2.674138
• Log P: 2.6841974
• Molar Refractivity: 51.4359 cm^3
• Polarizability: 19.221128 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.02

Product Information

• Purity: 94%