ethyl 2-(pyridin-2-yl)acetate

• ChemBase ID: 82196
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(cccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccccn1
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6H,2,7H2,1H3
• InChIKey: IUDKTVXSXWAKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyridin-2-yl)acetate
• Synonyms: ETHYL 2-PYRIDYLACETATE; Ethyl (pyridin-2-yl)acetate; Ethyl pyridine-2-acetate; Ethyl 2-pyridineacetate; Ethyl 2-pyridylacetate; 2-Pyridineacetic acid ethyl ester; 2-Pyridylacetic acid ethyl ester; Ethyl 2-pyridineacetate; 吡啶-2-醋酸乙酯; 2-吡啶乙酸乙酯

Database IDs

• CAS Number: 2739-98-2
• EC Number: 220-365-1
• MDL Number: MFCD00006359
• Beilstein Number: 123817
• PubChem SID: 24894573; 162069315
• PubChem CID: 75960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2564516
• LogD (pH = 7.4): 1.2815439
• Log P: 1.2818741
• Molar Refractivity: 44.3544 cm^3
• Polarizability: 17.560705 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C/0.05mm; 70 °C/0.05 mmHg(lit.); 70°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.084; 1.084 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

MP Biomedicals - 05201150

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E47247

Packaging
5, 25 g in glass bottle