4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

• ChemBase ID: 137480
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: CC1(CN(NC1=O)c1ccccc1)CO
• Canonical SMILES: OCC1(C)CN(NC1=O)c1ccccc1
• InChI: InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
• InChIKey: DSVIHYOAKPVFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
• IUPAC Traditional name: 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
• Synonyms: Dimezone S; 4-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidinone; 4-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidone; 菲尼酮 S; 4-(羟甲基)-4-甲基-1-苯基-3-吡唑烷酮; 4-甲基-4-羟甲基-1-苯基-3-吡唑烷酮

Database IDs

• CAS Number: 13047-13-7
• EC Number: 235-920-3
• MDL Number: MFCD00055653
• PubChem SID: 162231742
• PubChem CID: 92238

CALCULATED PROPERTIES

• Acid pKa: 11.917847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8753996
• LogD (pH = 7.4): 0.8753904
• Log P: 0.8754021
• Molar Refractivity: 66.9423 cm^3
• Polarizability: 21.778618 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.); 124-126°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: UQ8727500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%; 95%
• Empirical Formula (Hill Notation): C11H14N2O2

DETAILS

Sigma Aldrich - 394335

Application
Photographic developer
Other Notes
Remainder isopropanol