5-nitro-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 110928
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: [O-][N+](=O)c1cccc2c1c(=O)[nH][nH]c2=O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
• InChIKey: YVOBBFQJMOGQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 5-nitro-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 3-NITROPHTHALHYDRAZIDE; 2,3-Dihydro-5-nitro-1,4-phthalazinedione; 3-Nitrophthalhydrazide; 2,3-二氢-5-硝基-1,4-酞嗪二酮; 3-硝基邻苯二甲酰肼

Database IDs

• CAS Number: 3682-15-3
• MDL Number: MFCD00006889
• PubChem SID: 24856505; 162096027
• PubChem CID: 3525223

CALCULATED PROPERTIES

• Acid pKa: 10.2688875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055343002
• LogD (pH = 7.4): 0.054829575
• Log P: 0.055349555
• Molar Refractivity: 49.9395 cm^3
• Polarizability: 17.380274 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H5N3O4

DETAILS

MP Biomedicals - 05217035

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278084

Packaging
25 g in poly bottle