3-amino-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 58703
• Molecular Formular: C9H6Cl3N3O
• Molecular Mass: 278.52244
• Monoisotopic Mass: 276.95764487
• SMILES: N1(N=C(CC1=O)N)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: O=C1CC(=NN1c1c(Cl)cc(cc1Cl)Cl)N
• InChI: InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
• InChIKey: FOGGKKWSFIESMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-amino-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
• Synonyms: 5-Amino-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one; 3-Amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one; 3-氨基-1-(2,4,6-三氯苯基)-5-吡唑啉酮

Database IDs

• CAS Number: 27241-31-2
• EC Number: 248-358-9
• MDL Number: MFCD00020743
• PubChem SID: 162063466; 24864561
• PubChem CID: 270746

CALCULATED PROPERTIES

• Acid pKa: 12.346085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2594142
• LogD (pH = 7.4): 2.259428
• Log P: 2.2594333
• Molar Refractivity: 62.3001 cm^3
• Polarizability: 24.038961 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6Cl3N3O

DETAILS

Sigma Aldrich - 394033

Packaging
5, 25 g in glass bottle