3,4,5-Trimethoxyphenylacetic acid - CAS 951-82-6
Catalog: |
BB041636 |
Product Name: |
3,4,5-Trimethoxyphenylacetic acid |
CAS: |
951-82-6 |
Synonyms: |
2-(3,4,5-trimethoxyphenyl)acetic acid |
IUPAC Name: | 2-(3,4,5-trimethoxyphenyl)acetic acid |
Description: | 3,4,5-Trimethoxyphenylacetic acid (CAS# 951-82-6) is a reagent used for synthesis of arylamines via metal -free amination. |
Molecular Weight: | 226.23 |
Molecular Formula: | C11H14O5 |
Canonical SMILES: | COC1=CC(=CC(=C1OC)OC)CC(=O)O |
InChI: | InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13) |
InChI Key: | DDSJXCGGOXKGSJ-UHFFFAOYSA-N |
Boiling Point: | 360.8 °C at 760 mmHg |
Melting Point: | 117-120 °C |
Purity: | 98 % |
Density: | 1.197 g/cm3 |
Appearance: | White to cream-colored crystalline powder |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00004336 |
LogP: | 1.33950 |
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 |
11722216 | 20011130 | Novel syntheses of cis and trans isomers of combretastatin A-4 | The Journal of organic chemistry |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.08412354 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.08412354 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 65 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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