ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate

• ChemBase ID: 16265
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1cnc(cc1/C=C/C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)/C=C/c1ccnc(c1)Cl
• InChI: InChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-6-12-9(11)7-8/h3-7H,2H2,1H3/b4-3+
• InChIKey: CVPOUFVXENKYKW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate
• Synonyms: 3-(2-Chloro-pyridin-4-yl)-acrylic acid ethyl ester

Database IDs

• CAS Number: 551950-41-5
• MDL Number: MFCD05663506
• PubChem SID: 160979572
• PubChem CID: 17750165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4786522
• LogD (pH = 7.4): 2.4786708
• Log P: 2.478671
• Molar Refractivity: 56.2868 cm^3
• Polarizability: 21.184448 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63.9-64.8°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false