3-(pyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 35861
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=O)(/C=C/c1cnccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
• InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)prop-2-enoic acid; (2E)-3-(pyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(pyridin-3-yl)prop-2-enoic acid; (2E)-3-(pyridin-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(Pyridin-3-yl)prop-2-enoic acid; (E)-3-(Pyridin-3-yl)acrylic acid 98%; (2E)-3-Pyridin-3-ylacrylic acid; 3-PYRIDYLACRYLIC ACID; 3-Pyridineacrylic acid; trans-3-(3-Pyridyl)acrylic acid; 3-pyridin-3-ylacrylic acid; 3-(3-Pyridine)acrylic acid; 3-Pyridineacrylic acid; 3-吡啶丙烯酸; 反-3-(3-吡啶基)烯丙酸; 反-3(3-吡啶基)烯丙酸

Database IDs

• CAS Number: 1126-74-5; 19337-97-4
• EC Number: 214-424-0
• MDL Number: MFCD00006410
• Beilstein Number: 113290
• PubChem SID: 24898783; 160999168
• PubChem CID: 776396

CALCULATED PROPERTIES

• Acid pKa: 3.6850975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6377663
• LogD (pH = 7.4): -2.2183988
• Log P: -0.034555297
• Molar Refractivity: 40.903 cm^3
• Polarizability: 15.30283 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 235°C; 232-235 °C (dec.)(lit.); 232-235(dec.)°C; 232-235°C
• Hydrophobicity(logP): 0.742

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H7NO2

DETAILS

MP Biomedicals - 05218246

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P66203

Packaging
5, 25 g in glass bottle