3,4-(Methylenedioxy)phenylacetic acid - CAS 2861-28-1
Catalog: |
BB019893 |
Product Name: |
3,4-(Methylenedioxy)phenylacetic acid |
CAS: |
2861-28-1 |
Synonyms: |
2-(1,3-benzodioxol-5-yl)acetic acid |
IUPAC Name: | 2-(1,3-benzodioxol-5-yl)acetic acid |
Description: | 3,4-(Methylenedioxy)phenylacetic acid (CAS# 2861-28-1) is a compound useful in organic synthesis. |
Molecular Weight: | 180.16 |
Molecular Formula: | C9H8O4 |
Canonical SMILES: | C1OC2=C(O1)C=C(C=C2)CC(=O)O |
InChI: | InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11) |
InChI Key: | ODVLMCWNGKLROU-UHFFFAOYSA-N |
Boiling Point: | 340.6 °C at 760 mmHg |
Melting Point: | 125-129 °C (lit.) |
Purity: | 98 % |
Density: | 1.406 g/cm3 |
Appearance: | Off-white to yellow to tan powder, crystals, crystalline powder and/or chunks |
MDL: | MFCD00014576 |
LogP: | 1.04240 |
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 |
19966921 | 20091118 | Design and Synthesis of Imidazopyrimidine Derivatives as Potent iNOS Dimerization Inhibitors | The open medicinal chemistry journal |
15913846 | 20050901 | Synthesis and evaluation of the antitrypanosomal and antiplasmodial activities of new 4-aminobicyclo[2.2.2]octane derivatives | European journal of medicinal chemistry |
15007421 | 20040321 | Thermodynamic study of sesamol, piperonyl alcohol, piperonylic acid and homopiperonylic acid: a combined experimental and theoretical investigation | Organic & biomolecular chemistry |
Complexity: | 204 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.04225873 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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