4,4-dimethyl-1-phenylpyrazolidin-3-one

• ChemBase ID: 138225
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: CC1(CN(NC1=O)c1ccccc1)C
• Canonical SMILES: O=C1NN(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)
• InChIKey: SJSJAWHHGDPBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-phenylpyrazolidin-3-one
• IUPAC Traditional name: 4,4-dimethyl-1-phenylpyrazolidin-3-one
• Synonyms: 4,4-Dimethylphenidone; 4,4-Dimethyl-1-phenyl-3-pyrazolidinone; 4,4-二甲基-1-苯基-3-吡唑酮; 4,4-二甲基菲尼酮

Database IDs

• CAS Number: 2654-58-2
• EC Number: 220-181-1
• MDL Number: MFCD00044325
• Beilstein Number: 144478
• PubChem SID: 162232483; 24867401
• PubChem CID: 75861

CALCULATED PROPERTIES

• Acid pKa: 12.187921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.156168
• LogD (pH = 7.4): 2.1561668
• Log P: 2.1561732
• Molar Refractivity: 65.1676 cm^3
• Polarizability: 21.148743 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C(lit.); 167-172°C
• Flash Point: 195°C(383°F)

Safety Information

• RTECS: UQ8710000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25-36/37/38-43; 25-43
• Safety Statements: 24-36/37-45; 26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H319-H335; H300-H317
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P302+P352-P321-P405-P501A
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

Sigma Aldrich - 437840

Application
Photographic developer