3-Phenylglutaric Acid - CAS 4165-96-2
Catalog: |
BB024926 |
Product Name: |
3-Phenylglutaric Acid |
CAS: |
4165-96-2 |
Synonyms: |
3-phenylpentanedioic acid; 3-phenylpentanedioic acid |
IUPAC Name: | 3-phenylpentanedioic acid |
Description: | 3-Phenylglutaric Acid (CAS# 4165-96-2) is useful in the synthesis of manganese catalysts for the stereoselective synthesis of cyclealkanes. |
Molecular Weight: | 208.21 |
Molecular Formula: | C11H12O4 |
Canonical SMILES: | C1=CC=C(C=C1)C(CC(=O)O)CC(=O)O |
InChI: | InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15) |
InChI Key: | RZOKZOYSUCSPDF-UHFFFAOYSA-N |
Boiling Point: | 379 °C |
Melting Point: | 140-143 °C (lit.) |
Flash Point: | Not applicable |
Purity: | 97 % |
MDL: | MFCD00002718 |
LogP: | 1.71960 |
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 |
21589418 | 20101110 | Dimethyl 3-phenyl-penta-nedioate | Acta crystallographica. Section E, Structure reports online |
12036348 | 20020606 | SAR and X-ray. A new approach combining fragment-based screening and rational drug design: application to the discovery of nanomolar inhibitors of Src SH2 | Journal of medicinal chemistry |
Complexity: | 215 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 208.07355886 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 208.07355886 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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