1-(2-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 144659
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: CC1=NN(C(=O)C1)c1ccccc1Cl
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3
• InChIKey: CWESERWNUIUBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one; 1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one; 1-(2-Chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one; 1-(2-氯苯基)-3-甲基-5-吡唑啉酮

Database IDs

• CAS Number: 14580-22-4
• EC Number: 238-623-7
• MDL Number: MFCD00043809
• PubChem SID: 162238871; 24879211
• PubChem CID: 84534

CALCULATED PROPERTIES

• Acid pKa: 13.429831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1307454
• LogD (pH = 7.4): 2.130745
• Log P: 2.1307454
• Molar Refractivity: 54.2973 cm^3
• Polarizability: 20.78695 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197 °C(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H4C3H2N2(O)CH3

DETAILS

Sigma Aldrich - 551279

Packaging
5 g in glass bottle