ethyl 6-methylpyridine-2-carboxylate

• ChemBase ID: 144717
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCOC(=O)c1cccc(n1)C
• Canonical SMILES: CCOC(=O)c1cccc(n1)C
• InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h4-6H,3H2,1-2H3
• InChIKey: FMSXHQBTRLUYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-methylpyridine-2-carboxylate
• Synonyms: 6-Methyl-pyridine-2-carboxylic acid ethyl ester; Ethyl 6-methyl-2-pyridinecarboxylate; Ethyl 6-methylpyridine-2-carboxylate; 6-甲基-2-吡啶羧酸乙酯; 6-甲基-吡啶-2-羧酸乙酯; 乙基 6-甲基吡啶-2-羧酸酯

Database IDs

• CAS Number: 39640-51-2
• MDL Number: MFCD03427128
• PubChem SID: 24879292; 162238929
• PubChem CID: 564597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4319236
• LogD (pH = 7.4): 1.4330642
• Log P: 1.4330788
• Molar Refractivity: 44.8945 cm^3
• Polarizability: 17.468199 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-126 °C/10 mmHg(lit.)
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5090(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 552852

Packaging
25 g in glass bottle