methyl 3-methylpyridine-2-carboxylate

• ChemBase ID: 140786
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1cccnc1C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1C
• InChI: InChI=1S/C8H9NO2/c1-6-4-3-5-9-7(6)8(10)11-2/h3-5H,1-2H3
• InChIKey: CCQFKEITVOTHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-methylpyridine-2-carboxylate
• Synonyms: METHYL 3-METHYLPYRIDINE-2-CARBOXYLATE; 3-Methylpicolinic acid, methyl ester; Methyl 3-methylpyridine-2-carboxylate; 3-甲基-2-吡啶羧酸甲酯; 3-甲基吡啶-2-甲酸甲酯

Database IDs

• CAS Number: 59718-84-2
• MDL Number: MFCD03789583
• PubChem SID: 162235026; 24885668
• PubChem CID: 12264487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4576226
• LogD (pH = 7.4): 1.4583132
• Log P: 1.458322
• Molar Refractivity: 40.5956 cm^3
• Polarizability: 15.632708 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.121 g/mL at 25 °C
• Refractive Index: n20/D 1.516

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 681954

Packaging
1 g in glass bottle