ethyl 2-(pyridin-3-yl)acetate

• ChemBase ID: 109392
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCOC(=O)Cc1cccnc1
• Canonical SMILES: CCOC(=O)Cc1cccnc1
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
• InChIKey: RPWXYCRIAGBAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyridin-3-yl)acetate
• Synonyms: ETHYL 3-PYRIDYLACETATE; Ethyl 3-pyridineacetate; Ethyl 3-pyridylacetate; 3-Pyridineacetic acid ethyl ester; 3-Pyridylacetic acid ethyl ester; Ethyl 3-pyridineacetate; Ethyl 2-(pyridin-3-yl)acetate; 吡啶-3-醋酸乙酯; 3-吡啶乙酸乙酯; 吡啶-3-乙酸乙酯

Database IDs

• CAS Number: 39931-77-6
• EC Number: 254-707-6
• MDL Number: MFCD00006411
• Beilstein Number: 123827
• PubChem SID: 162094976; 24894574
• PubChem CID: 96490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81619114
• LogD (pH = 7.4): 0.89489585
• Log P: 0.8960237
• Molar Refractivity: 44.7264 cm^3
• Polarizability: 17.559998 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/0.4mm; 80 °C/0.4 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.086; 1.086 g/mL at 25 °C(lit.)
• Refractive Index: 1.500; n20/D 1.500(lit.)

Safety Information

• RTECS: UR8950000
• 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: 98%; 99%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

MP Biomedicals - 05210862

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E47255

Packaging
5, 25 g in glass bottle