3-Methoxy-4-methylphenylacetic Acid - CAS 100861-38-9
Catalog: |
BB060332 |
Product Name: |
3-Methoxy-4-methylphenylacetic Acid |
CAS: |
100861-38-9 |
Synonyms: |
2-(3-Methoxy-4-methylphenyl) Acetic Acid |
IUPAC Name: | 2-(3-methoxy-4-methylphenyl)acetic acid |
Description: | 3-Methoxy-4-methylphenylacetic Acid is synthetically prepared by benzylic metalation of substituted toluenes using a mixed metal (Li/K) amide base to facilitate an anion migration from the kinetic to the benzylic metalation site. |
Molecular Weight: | 180.2 |
Molecular Formula: | C10H12O3 |
Canonical SMILES: | CC1=C(C=C(C=C1)CC(=O)O)OC |
InChI: | InChI=1S/C10H12O3/c1-7-3-4-8(6-10(11)12)5-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12) |
InChI Key: | XCHVZBMNFXWCTR-UHFFFAOYSA-N |
References: | Fleming, P., et al. J. of the American Chem. Soc., 133, 6, 1698(2011). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 179 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.078644241 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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