1-(2-bromopyridin-3-yl)ethan-1-one

• ChemBase ID: 68080
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1(c(cccn1)C(=O)C)Br
• Canonical SMILES: CC(=O)c1cccnc1Br
• InChI: InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3
• InChIKey: VYJZSPNXTDPUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromopyridin-3-yl)ethanone
• Synonyms: 1-(2-Bromo-3-pyridinyl)ethanone; 3-(2-Bromopyridyl) methyl ketone; 3-Acetyl-2-bromopyridine; 3-Acetyl-2-bromopyridine; 3-乙酰基-2-溴吡啶

Database IDs

• CAS Number: 84199-61-1
• MDL Number: MFCD04114370
• PubChem SID: 162033812
• PubChem CID: 9990369

CALCULATED PROPERTIES

• Acid pKa: 15.129126
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2874931
• LogD (pH = 7.4): 1.2874955
• Log P: 1.2874955
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 16.107412 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.552 g/mL at 25 °C
• Refractive Index: n20/D 1.572

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrNO

DETAILS

Sigma Aldrich - 706701

Packaging
250 mg in glass bottle