2-methoxy-4-methylpyridine

• ChemBase ID: 87540
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1c(cc(cc1)C)OC
• Canonical SMILES: COc1nccc(c1)C
• InChI: InChI=1S/C7H9NO/c1-6-3-4-8-7(5-6)9-2/h3-5H,1-2H3
• InChIKey: HGRXBKDKSYDWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methylpyridine
• IUPAC Traditional name: 2-methoxy-4-methylpyridine
• Synonyms: 2-Methoxy-4-methylpyridine; 2-Methoxy-4-methylpyridine; 2-甲氧基-4-甲基吡啶

Database IDs

• CAS Number: 100848-70-2
• MDL Number: MFCD06200799
• PubChem SID: 162074580; 24880931
• PubChem CID: 14223472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6979998
• LogD (pH = 7.4): 1.7056822
• Log P: 1.7057811
• Molar Refractivity: 35.719 cm^3
• Polarizability: 13.711802 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C(lit.); 152-153°C
• Flash Point: 127.4 °F; 53 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 578525

Packaging
1, 5 g in glass bottle