5-bromo-1,2-dihydropyridin-2-one

• ChemBase ID: 148142
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: c1cc(=O)[nH]cc1Br
• Canonical SMILES: Brc1ccc(=O)[nH]c1
• InChI: InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
• InChIKey: NDMZZQRNZFWMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-1H-pyridin-2-one
• Synonyms: 5-Bromo-2(1H)-pyridone; 5-Bromo-2-hydroxypyridine; 5-bromo-1,2-dihydropyridin-2-one; 5-溴-2(1H)-吡啶酮

Database IDs

• CAS Number: 13466-38-1
• MDL Number: MFCD00456288; MFCD00234042
• PubChem SID: 162242319; 24877569
• PubChem CID: 599528

CALCULATED PROPERTIES

• Acid pKa: 10.119592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69015706
• LogD (pH = 7.4): 0.6894332
• Log P: 0.6901663
• Molar Refractivity: 35.5795 cm^3
• Polarizability: 12.842034 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C; 180-183 °C(lit.)
• Hydrophobicity(logP): 0.487

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrNO

DETAILS

Sigma Aldrich - 528226

Packaging
5, 25 g in glass bottle