3-bromopyrrolidine hydrobromide

• ChemBase ID: 143561
• Molecular Formular: C4H9Br2N
• Molecular Mass: 230.92896
• Monoisotopic Mass: 228.91017329
• SMILES: C1CNCC1Br.Br
• Canonical SMILES: BrC1CNCC1.Br
• InChI: InChI=1S/C4H8BrN.BrH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H
• InChIKey: ZSDJSWROXIUGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyrrolidine hydrobromide
• IUPAC Traditional name: 3-bromopyrrolidine hydrobromide
• Synonyms: 3-Bromopyrrolidine hydrobromide; 3-Bromopyrrolidine hydrobromide

Database IDs

• CAS Number: 1262769-75-4
• MDL Number: MFCD13181592
• PubChem SID: 162237779
• PubChem CID: 66570691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.612735
• LogD (pH = 7.4): -1.896552
• Log P: 0.6053085
• Molar Refractivity: 29.5868 cm^3
• Polarizability: 11.684471 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-141 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H9Br2N

DETAILS

Sigma Aldrich - 721859

Packaging
1 g in glass bottle