4-Bromoveratrole - CAS 2859-78-1
Catalog: |
BB019888 |
Product Name: |
4-Bromoveratrole |
CAS: |
2859-78-1 |
Synonyms: |
4-bromo-1,2-dimethoxybenzene |
IUPAC Name: | 4-bromo-1,2-dimethoxybenzene |
Description: | 4-Bromoveratrole (CAS# 2859-78-1) is a metabolite of bromobenzene, with a catechol moiety in the substructure. It also has use as a redox shuttle additive, essentially a component in lithium batteries that consumes excess current during overcharge. |
Molecular Weight: | 217.06 |
Molecular Formula: | C8H9BrO2 |
Canonical SMILES: | COC1=C(C=C(C=C1)Br)OC |
InChI: | InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3 |
InChI Key: | KBTMGSMZIKLAHN-UHFFFAOYSA-N |
Boiling Point: | 255-256 °C |
Purity: | 98 % |
Density: | 1.509 g/cm3 |
Appearance: | Colorlesstolightyellowliqui |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00008381 |
LogP: | 2.46630 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21580645 | 20100313 | 1-Bromo-2-chloro-4,5-dimethoxy-benzene | Acta crystallographica. Section E, Structure reports online |
21579894 | 20100130 | 1-Bromo-2,3,6-trichloro-4,5-dimethoxy-benzene | Acta crystallographica. Section E, Structure reports online |
Complexity: | 119 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 215.97859 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.97859 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 18.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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