6-methoxypyridine-3-carbonitrile

• ChemBase ID: 18454
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(ccc(cn1)C#N)OC
• Canonical SMILES: COc1ccc(cn1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
• InChIKey: DFPYAQAFVHRSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-methoxypyridine-3-carbonitrile
• Synonyms: 5-Cyano-2-methoxypyridine; 6-Methoxypyridine-3-carbonitrile; 2-Methoxypyridine-5-carbonitrile; 6-Methoxynicotinonitrile 97%; 6-methoxynicotinonitrile; 2-Methoxy-5-pyridinecarbonitrile; 6-Methoxy-3-pyridinecarbonitrile; 6-methoxypyridine-3-carbonitrile; 2-甲氧基-5-氰基吡啶; 6-甲氧基烟腈

Database IDs

• CAS Number: 15871-85-9
• MDL Number: MFCD00084981
• PubChem SID: 24883183; 160981761
• PubChem CID: 2736776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0484557
• LogD (pH = 7.4): 1.0484558
• Log P: 1.0484558
• Molar Refractivity: 36.3994 cm^3
• Polarizability: 13.78857 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C; 93-95°C; 93-97 °C(lit.)
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H318-H332-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 3439 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - 642258

Packaging
1, 5 g in glass bottle