6-methoxypyridine-2-carbonitrile

• ChemBase ID: 142506
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: COc1cccc(n1)C#N
• Canonical SMILES: COc1cccc(n1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-4-2-3-6(5-8)9-7/h2-4H,1H3
• InChIKey: LTSUUWWSGRKYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 6-methoxypyridine-2-carbonitrile
• Synonyms: 2-Cyano-6-methoxypyridine; 6-Methoxy-2-pyridinecarbonitrile; 6-Methoxypyridine-2-carbonitrile; 2-氰基-6-甲氧基吡啶; 6-甲氧基-2-吡啶甲腈

Database IDs

• CAS Number: 83621-01-6
• MDL Number: MFCD08062856
• PubChem SID: 162236735
• PubChem CID: 13023644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.434306
• LogD (pH = 7.4): 1.4343061
• Log P: 1.4343061
• Molar Refractivity: 36.0274 cm^3
• Polarizability: 13.794214 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-67 °C

Safety Information

• 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
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-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 - 692085

Packaging
1, 5 g in glass bottle