ethyl 2-(pyridin-4-yl)acetate

• ChemBase ID: 149577
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCOC(=O)Cc1ccncc1
• Canonical SMILES: CCOC(=O)Cc1ccncc1
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
• InChIKey: QVLJLWHOILVHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyridin-4-yl)acetate
• Synonyms: Ethyl 4-pyridylacetate; Ethyl 2-(pyridin-4-yl)acetate; 4-Pyridineacetic acid ethyl ester; 4-Pyridylacetic acid ethyl ester; Ethyl 4-pyridineacetate; 4-吡啶乙酸乙酯; 吡啶-4-乙酸乙酯

Database IDs

• CAS Number: 54401-85-3
• EC Number: 259-150-2
• MDL Number: MFCD00051830
• Beilstein Number: 123786
• PubChem SID: 162243740; 24866543
• PubChem CID: 736321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.783054
• LogD (pH = 7.4): 0.8943457
• Log P: 0.8960237
• Molar Refractivity: 44.7264 cm^3
• Polarizability: 17.559784 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19 °C(lit.); 18-20°C
• Boiling Point: 127-128 °C/14 mmHg(lit.); 86-88°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.079 g/mL at 25 °C(lit.); 1.080
• Refractive Index: 1.500; n20/D 1.499(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 423971

Packaging
5 g in glass bottle