benzyl pyridine-3-carboxylate

• ChemBase ID: 108953
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=C(OCc1ccccc1)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl pyridine-3-carboxylate
• IUPAC Traditional name: benzyl nicotinate
• Synonyms: BENZYL NICOTINATE; Benzyl pyridine-3-carboxylate; Nicotinic acid benzyl ester; Benzyl nicotinate; 烟酸苯基甲酯; 烟酸苄酯

Database IDs

• CAS Number: 94-44-0
• EC Number: 202-332-3
• MDL Number: MFCD00023584
• Beilstein Number: 159169
• Merck Index: 146526
• PubChem SID: 162094779; 24886394
• PubChem CID: 7191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4813871
• LogD (pH = 7.4): 2.4834964
• Log P: 2.4835234
• Molar Refractivity: 60.539 cm^3
• Polarizability: 23.439613 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-23°C; 24 °C(lit.)
• Boiling Point: 177 °C/8 mmHg(lit.); 179-180°C/5mm
• Flash Point: 113 °C; 170°C(338°F); 235.4 °F
• Density: 1.165
• Refractive Index: 1.5700; n20/D 1.570

Safety Information

• RTECS: QT0850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 99%
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

MP Biomedicals - 05209339

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 72351

Packaging
100, 500 mL in glass bottle