6-chloro-1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 111689
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: Cn1c(=O)oc(=O)c2cc(Cl)ccc12
• Canonical SMILES: Clc1ccc2c(c1)c(=O)oc(=O)n2C
• InChI: InChI=1S/C9H6ClNO3/c1-11-7-3-2-5(10)4-6(7)8(12)14-9(11)13/h2-4H,1H3
• InChIKey: FKTQNWWDMJDNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-chloro-1-methyl-3,1-benzoxazine-2,4-dione
• Synonyms: 5-CHLORO-N-METHYLISATOIC ANHYDRIDE; 6-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 14529-12-5
• MDL Number: MFCD00082871
• PubChem SID: 162096698
• PubChem CID: 26724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9442189
• LogD (pH = 7.4): 1.9442189
• Log P: 1.9442189
• Molar Refractivity: 49.747 cm^3
• Polarizability: 19.044567 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.262

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05220394

MP Biomedicals Rare Chemical collection