methyl pyridine-2-carboxylate

• ChemBase ID: 69723
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(ccccn1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccn1
• InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3
• InChIKey: NMMIHXMBOZYNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyridine-2-carboxylate
• IUPAC Traditional name: picolinic acid, methyl ester
• Synonyms: Methyl picolinate; Methyl pyridine-2-carboxylate; Methyl picolinate; Methyl picolinate; 吡啶甲酸甲酯

Database IDs

• CAS Number: 2459-07-6; 2459-7-6
• EC Number: 219-545-2
• MDL Number: MFCD00038038
• PubChem SID: 162035448; 24879539
• PubChem CID: 75569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9446957
• LogD (pH = 7.4): 0.94489807
• Log P: 0.9449007
• Molar Refractivity: 35.5544 cm^3
• Polarizability: 13.871754 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/1 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 1.137 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)
• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95%; 95+%; 98%; 99%; TECH
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 556289

Packaging
25, 100 g in glass bottle