4-Bromo-5-methylbenzene-1,3-diol - CAS 3446-04-6
Catalog: |
BB072074 |
Product Name: |
4-Bromo-5-methylbenzene-1,3-diol |
CAS: |
3446-04-6 |
Synonyms: |
4-Bromo-5-methyl-1,3-benzenediol; 2-Bromo-3,5-dihydroxytoluene |
IUPAC Name: | 4-bromo-5-methylbenzene-1,3-diol |
Description: | 4-Bromo-5-methylbenzene-1,3-diol is used in the synthesis of phenanthrenes which displays antioxidant and anti-inflammatory activities. |
Molecular Weight: | 203.03 |
Molecular Formula: | C7H7BrO2 |
Canonical SMILES: | CC1=CC(=CC(=C1Br)O)O |
InChI: | InChI=1S/C7H7BrO2/c1-4-2-5(9)3-6(10)7(4)8/h2-3,9-10H,1H3 |
InChI Key: | GLJLCZSVSWEONA-UHFFFAOYSA-N |
References: | Kanekar, Y., et al. Eur. J. Med. Chem., 67, 454-463 (2013). |
Complexity: | 118 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.96294 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.96294 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 40.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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