4-Carboxyphenylacetic Acid
Product Information
Molecular Formula
C9H8O4
Molecular Weight
180.16
Description
4-Carboxyphenylacetic Acid (CAS# 501-89-3) is a useful research chemical.
Synonyms
4-(carboxymethyl)benzoic acid; 4-(carboxymethyl)benzoic acid
IUPAC Name
4-(carboxymethyl)benzoic acid
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
LogP
1.01190
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
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
Computed Properties
XLogP3
1.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
180.04225873 g/mol
Monoisotopic Mass
180.04225873 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
204
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| WO-2022056100-A1 | Processes and intermediates for the preparation of (s)-5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-(1,1,1-trifluoropropane-2-yl)-1h-pyrazole-4-carboxamide | 2020-09-10 |
| JP-2022041899-A | Resin composition, resin film and display device | 2020-08-31 |
| JP-2022041900-A | Laminates and display devices | 2020-08-31 |
| JP-2022041901-A | Laminates and display devices | 2020-08-31 |
| WO-2022044822-A1 | Resin composition, resin film, and display device | 2020-08-31 |
| WO-2022044823-A1 | Layered body and display device | 2020-08-31 |
| WO-2022044824-A1 | Layered body and display device | 2020-08-31 |
| JP-2022037512-A | Toner particles containing crystalline polyester and non-crystalline polyester resin | 2020-08-25 |
| WO-2022046235-A1 | Toner particle containing polyester resin | 2020-08-25 |
| US-2022057724-A1 | Image forming method and image forming system | 2020-08-18 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 21836970 | 2011-07-01 | 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 |
