2-chloro-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 90051
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1c(c(c(cc1)OC)C#N)Cl
• Canonical SMILES: COc1ccnc(c1C#N)Cl
• InChI: InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
• InChIKey: MOKUXMQJIYHZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-methoxypyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-methoxynicotinonitrile; 2-Chloro-4-methoxypyridine-3-carbonitrile; 2-Chloro-3-cyano-4-methoxypyridine; 2-Chloro-3-cyano-4-methoxypyridine; 2-Chloro-4-methoxynicotinonitrile; 2-氯-3-氰基-4-甲氧基吡啶

Database IDs

• CAS Number: 98645-43-3
• MDL Number: MFCD00975444
• PubChem SID: 162076906
• PubChem CID: 1470930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2782198
• LogD (pH = 7.4): 1.2782202
• Log P: 1.2782202
• Molar Refractivity: 41.952 cm^3
• Polarizability: 15.7853985 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%