pyrrolidin-3-ylmethanol

• ChemBase ID: 34582
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1CC(CO)CC1
• Canonical SMILES: OCC1CNCC1
• InChI: InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2
• InChIKey: QOTUIIJRVXKSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethanol; (pyrrolidin-3-yl)methanol
• IUPAC Traditional name: pyrrolidin-3-ylmethanol
• Synonyms: Pyrrolidin-3-ylmethanol; 3-pyrrolidinylmethanol; (RS)-3-(Hydroxymethyl)pyrrolidine; (RS)-3-Pyrrolidinemethanol; Pyrrolidine-3-yl-methanol; (±)-3-Pyrrolidinemethanol; DL-beta-Prolinol

Database IDs

• CAS Number: 5082-74-6
• MDL Number: MFCD07773080; MFCD00511001
• Beilstein Number: 1420904
• PubChem SID: 160997889
• PubChem CID: 13400657

CALCULATED PROPERTIES

• Acid pKa: 15.429756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.05618
• LogD (pH = 7.4): -3.8651216
• Log P: -0.81723005
• Molar Refractivity: 28.5359 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-171°C
• Flash Point: 186.8 °F; 86 °C
• Density: 0.979
• Hydrophobicity(logP): -1.092

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (GC); 95%; 95+%; 96%; 97+%
• Empirical Formula (Hill Notation): C5H11NO