methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate

• ChemBase ID: 32998
• Molecular Formular: C9H7BrClNO2
• Molecular Mass: 276.51438
• Monoisotopic Mass: 274.93486815
• SMILES: c1c(nc(c(c1)/C=C/C(=O)OC)Cl)Br
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1Cl)Br
• InChI: InChI=1S/C9H7BrClNO2/c1-14-8(13)5-3-6-2-4-7(10)12-9(6)11/h2-5H,1H3/b5-3+
• InChIKey: HABAMKVCMCFJDP-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• Synonyms: Methyl 3-(6-bromo-2-chloropyridin-3-yl)acrylate; Methyl 3-(6-bromo-2-chloropyridin-3-yl)acrylate

Database IDs

• MDL Number: MFCD11857741
• PubChem SID: 160996305
• PubChem CID: 46736866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0961378
• LogD (pH = 7.4): 3.0961378
• Log P: 3.0961378
• Molar Refractivity: 60.0032 cm^3
• Polarizability: 22.356733 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

• Empirical Formula (Hill Notation): C9H7BrClNO2

DETAILS

Sigma Aldrich - ADE000609

Other Notes
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Legal Information
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