2-methoxypyridine-3-carbonitrile

• ChemBase ID: 34046
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c(nccc1)OC)C#N
• Canonical SMILES: COc1ncccc1C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3
• InChIKey: IHWZCGMZILLKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxypyridine-3-carbonitrile
• Synonyms: 2-Methoxynicotinonitrile; 2-Methoxynicotinonitrile; 3-Cyano-2-methoxypyridine; 3-CYANO-2-METHOXYPYRIDINE; 3-Cyano-2-methoxypyridine; 2-Methoxypyridine-3-carbonitrile; 2-Methoxynicotinonitrile 98%; 3-氰基-2-甲氧基吡啶

Database IDs

• CAS Number: 7254-34-4
• MDL Number: MFCD07363804
• PubChem SID: 160997353
• PubChem CID: 252099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0484555
• LogD (pH = 7.4): 1.0484558
• Log P: 1.0484558
• Molar Refractivity: 36.3994 cm^3
• Polarizability: 13.791095 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97+%; 98%