methyl pyridine-3-carboxylate

• ChemBase ID: 69931
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(c1cccnc1)OC
• Canonical SMILES: COC(=O)c1cccnc1
• InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
• InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyridine-3-carboxylate
• IUPAC Traditional name: heat spray; methyl-nicotinate
• Synonyms: Methyl nicotinate; Methyl pyridine-3-carboxylate; Methyl nicotinate; Nicotinic acid methyl ester; 3-吡啶甲酸甲酯; 烟酸甲酯

Database IDs

• CAS Number: 93-60-7
• EC Number: 202-261-8
• MDL Number: MFCD00006388
• Beilstein Number: 113951
• Merck Index: 146100
• PubChem SID: 162035656; 24897056; 24901852; 24886399
• PubChem CID: 7151
• FEMA ID: 3709
• Flavis Number: 14.071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75689274
• LogD (pH = 7.4): 0.75902313
• Log P: 0.75905037
• Molar Refractivity: 35.9264 cm^3
• Polarizability: 13.865923 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 39-42 °C; 40-44°C; 42-44 °C(lit.)
• Boiling Point: 204 °C(lit.); 208-210°C
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C
• Organoleptic: herbaceous; tobacco

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: QT1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36-43
• Safety Statements: 24-26-37; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H317
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P262-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: FG; Kosher; NI; puriss.
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

MP Biomedicals - 02151667

Crystalline

MP Biomedicals - 05203531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W370908

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - M59203

Packaging
100, 500 g in poly bottle
5 g in glass bottle