1-[2-(4-bromophenoxy)ethyl]pyrrolidine

• ChemBase ID: 140021
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: c1cc(ccc1OCCN1CCCC1)Br
• Canonical SMILES: Brc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2
• InChIKey: YDWKSSWZGXRQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]pyrrolidine
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]pyrrolidine
• Synonyms: 1-[2-(4-Bromophenoxy)ethyl]pyrrolidine; N-[2-(4-BROMOPHENOXY)ETHYL]PYRROLIDINE; 1-[2-(4-溴苯氧基)乙基]吡咯烷

Database IDs

• CAS Number: 1081-73-8
• EC Number: 214-100-9
• MDL Number: MFCD00003180
• PubChem SID: 162234266; 24851851
• PubChem CID: 70657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15339027
• LogD (pH = 7.4): 1.4728874
• Log P: 3.0087693
• Molar Refractivity: 65.7041 cm^3
• Polarizability: 25.575117 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140 °C/1.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.304 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H16BrNO

DETAILS

Sigma Aldrich - 197920

Packaging
10 g in glass bottle