1-(6-bromopyridin-2-yl)ethan-1-one

• ChemBase ID: 43644
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: n1c(C(=O)C)cccc1Br
• Canonical SMILES: Brc1cccc(n1)C(=O)C
• InChI: InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
• InChIKey: RUJTWTUYVOEEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-bromopyridin-2-yl)ethanone
• Synonyms: 1-(6-Bromo-2-pyridinyl)-1-ethanone; 1-(6-Bromopyridin-2-yl)ethan-1-one; 2-Acetyl-6-bromopyridine; 2-Acetyl-6-bromopyridine; 2-乙酰基-6-溴吡啶

Database IDs

• CAS Number: 49669-13-8
• MDL Number: MFCD00272200
• PubChem SID: 24881724; 162048407
• PubChem CID: 11298578

CALCULATED PROPERTIES

• Acid pKa: 14.876002
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6733457
• LogD (pH = 7.4): 1.6733458
• Log P: 1.6733459
• Molar Refractivity: 42.3969 cm^3
• Polarizability: 16.109203 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C(lit.); 51-55°C; 55 - 57 °C; 55-57°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 597872

Packaging
1, 5 g in glass bottle