2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 75529
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(c2ccc(cc2)C(=O)CBr)CCCC1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2
• InChIKey: WLRIUCQUMKJOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 2-Bromo-1-(4-pyrrolidin-1-ylphenyl)ethan-1-one; 1-[4-(Bromoacetyl)phenyl]pyrrolidine; 2-Bromo-4'-(pyrrolidin-1-yl)acetophenone; 4-(Pyrrolidin-1-yl)phenacyl bromide 97%; 2-Bromo-4'-(1-pyrrolidinyl)acetophenone; 4-(1-Pyrrolidinyl)phenacyl bromide; 2-溴-4'-(1-吡咯烷基)苯乙酮

Database IDs

• CAS Number: 216144-18-2
• EC Number: 000-000-0
• MDL Number: MFCD01075690
• Beilstein Number: 8549816
• PubChem SID: 162040447
• PubChem CID: 3681785

CALCULATED PROPERTIES

• Acid pKa: 15.970135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7634003
• LogD (pH = 7.4): 2.767521
• Log P: 2.7675738
• Molar Refractivity: 66.1671 cm^3
• Polarizability: 24.508522 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%