methyl 3-(4-chloropyridin-3-yl)prop-2-enoate

• ChemBase ID: 51626
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: n1ccc(c(c1)/C=C/C(=O)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1cnccc1Cl
• InChI: InChI=1S/C9H8ClNO2/c1-13-9(12)3-2-7-6-11-5-4-8(7)10/h2-6H,1H3/b3-2+
• InChIKey: VIGHFUPVCJZKGK-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(4-chloropyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(4-chloropyridin-3-yl)prop-2-enoate
• Synonyms: (E)-Methyl 3-(4-chloropyridin-3-yl)acrylate; (E)-Methyl 3-(4-chloropyridin-3-yl)acrylate

Database IDs

• MDL Number: MFCD15530297
• PubChem SID: 162056389
• PubChem CID: 46318160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8929261
• LogD (pH = 7.4): 1.9015743
• Log P: 1.901686
• Molar Refractivity: 50.4769 cm^3
• Polarizability: 19.300764 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8ClNO2

DETAILS

Sigma Aldrich - ADE000815

Other Notes
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