5-bromo-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 71211
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: C(#N)c1cc(cnc1OC)Br
• Canonical SMILES: COc1ncc(cc1C#N)Br
• InChI: InChI=1S/C7H5BrN2O/c1-11-7-5(3-9)2-6(8)4-10-7/h2,4H,1H3
• InChIKey: FRKLCMNRGGZZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-methoxypyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-methoxynicotinonitrile; 3-Bromo-5-cyano-6-methoxypyridine; 5-Bromo-2-methoxypyridine-3-carbonitrile; 5-Bromo-3-cyano-2-methoxypyridine; 5-Bromo-2-methoxypyridine-3-carbonitrile; 5-Bromo-3-cyano-2-methoxypyridine; 5-Bromo-2-methoxynicotinonitrile 98%

Database IDs

• CAS Number: 941294-54-8
• MDL Number: MFCD09801047
• PubChem SID: 162036813
• PubChem CID: 26369922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8172084
• LogD (pH = 7.4): 1.8172084
• Log P: 1.8172084
• Molar Refractivity: 44.0222 cm^3
• Polarizability: 16.7316 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5BrN2O

DETAILS

Sigma Aldrich - 739146

Packaging
1 g in glass bottle