methyl 2-(pyridin-2-yl)acetate

• ChemBase ID: 147268
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: COC(=O)Cc1ccccn1
• Canonical SMILES: COC(=O)Cc1ccccn1
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-7-4-2-3-5-9-7/h2-5H,6H2,1H3
• InChIKey: ORAKNQSHWMHCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyridin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(pyridin-2-yl)acetate
• Synonyms: Methyl 2-pyridylacetate; methyl pyridin-2-ylacetate; 2-吡啶乙酸甲酯

Database IDs

• CAS Number: 1658-42-0
• EC Number: 216-759-8
• MDL Number: MFCD00006358
• PubChem SID: 162241458; 24897191
• PubChem CID: 74264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89964336
• LogD (pH = 7.4): 0.92473584
• Log P: 0.92506605
• Molar Refractivity: 39.6058 cm^3
• Polarizability: 15.723708 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.119 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.506(lit.)
• Hydrophobicity(logP): 0.323

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - M78305

Packaging
5, 25, 100 g in glass bottle