(E)-3-Bromo-4-hydroxycinnamic Acid - CAS 67808-77-9
Catalog: |
BB070739 |
Product Name: |
(E)-3-Bromo-4-hydroxycinnamic Acid |
CAS: |
67808-77-9 |
Synonyms: |
3-BROMO-4-HYDROXYCINNAMIC ACID; (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(3-bromo-4-hydroxyphenyl)-; (E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid |
IUPAC Name: | (E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid |
Description: | (E)-3-Bromo-4-hydroxycinnamic Acid was used as a substrate in a multienzyme one-pot cascade. |
Molecular Weight: | 243.06 |
Molecular Formula: | C9H7BrO3 |
Canonical SMILES: | C1=CC(=C(C=C1C=CC(=O)O)Br)O |
InChI: | InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+ |
InChI Key: | HOZXBZABAJSGDX-DUXPYHPUSA-N |
Melting Point: | 187 - 190°C |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Light Yellow Solid |
Storage: | -20°C, Inert atmosphere |
References: | Payer, S. E., et al. Org. Lett., 20, 5139 (2018). |
Complexity: | 215 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 241.95786 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 241.95786 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 57.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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