4-Carboxyphenylacetic Acid - CAS 501-89-3
Catalog: |
BB026943 |
Product Name: |
4-Carboxyphenylacetic Acid |
CAS: |
501-89-3 |
Synonyms: |
4-(carboxymethyl)benzoic acid; 4-(carboxymethyl)benzoic acid |
IUPAC Name: | 4-(carboxymethyl)benzoic acid |
Description: | 4-Carboxyphenylacetic Acid (CAS# 501-89-3) is a useful research chemical. |
Molecular Weight: | 180.16 |
Molecular Formula: | C9H8O4 |
Canonical SMILES: | C1=CC(=CC=C1CC(=O)O)C(=O)O |
InChI: | InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
InChI Key: | DMEDOWYXHVUPMO-UHFFFAOYSA-N |
Boiling Point: | 402.5±28.0 °C (Predicted) |
Melting Point: | 234-236 °C (Solv: water (7732-18-5)) |
Purity: | > 98.0 % (T) |
Density: | 1.392±0.06 g/cm3(Predicted) |
Appearance: | White to almost white powder to crystal |
MDL: | MFCD01074834 |
LogP: | 1.01190 |
GHS Hazard Statement: | H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21836970 | 20110701 | Diaqua-bis-[1,2-bis-(pyridin-4-yl)ethene]-bis-[2-(4-carboxy-phen-yl)acetato]-cobalt(II) | Acta crystallographica. Section E, Structure reports online |
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: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.04225873 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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