2-(pyrrolidine-1-carbonyl)phenol

• ChemBase ID: 142053
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1ccc(c(c1)C(=O)N1CCCC1)O
• Canonical SMILES: Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO2/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
• InChIKey: LELBEJMWNJWJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbonyl)phenol
• IUPAC Traditional name: 2-(pyrrolidine-1-carbonyl)phenol
• Synonyms: 1-Salicyloylpyrrolidine; N-(2-Hydroxybenzoyl)pyrrolidine; 1-水杨酰吡咯烷; N-(2-羟基苯甲酰)吡咯烷

Database IDs

• CAS Number: 98841-68-0
• MDL Number: MFCD00020832
• PubChem SID: 24883232; 162236284
• PubChem CID: 225361

CALCULATED PROPERTIES

• Acid pKa: 8.176177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0225623
• LogD (pH = 7.4): 1.9567628
• Log P: 2.0234704
• Molar Refractivity: 54.4517 cm^3
• Polarizability: 20.405718 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-124 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 642932

Packaging
5, 25 g in glass bottle