2,6-dimethoxypyridine-3-carbonitrile

• ChemBase ID: 142716
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: COc1ccc(c(n1)OC)C#N
• Canonical SMILES: COc1nc(OC)ccc1C#N
• InChI: InChI=1S/C8H8N2O2/c1-11-7-4-3-6(5-9)8(10-7)12-2/h3-4H,1-2H3
• InChIKey: FBFJMMFGOXVFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dimethoxypyridine-3-carbonitrile
• Synonyms: 2,6-Dimethoxy-3-cyanopyridine; 2,6-Dimethoxynicotinonitrile; 2,6-Dimethoxypyridine-3-carbonitrile; 2,6-二甲氧基-3-氰基吡啶; 2,6-二甲氧基尼古丁腈; 2,6-二甲氧基吡啶-3-甲腈

Database IDs

• CAS Number: 121643-45-6
• MDL Number: MFCD07784419
• PubChem SID: 162236942; 24884409
• PubChem CID: 11116381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4852421
• LogD (pH = 7.4): 1.4852421
• Log P: 1.4852421
• Molar Refractivity: 43.1761 cm^3
• Polarizability: 16.33524 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8N2O2

DETAILS

Sigma Aldrich - 659266

Packaging
1, 5 g in glass bottle