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4-Carboxyphenylacetic Acid

4-Carboxyphenylacetic Acid

Name: 4-Carboxyphenylacetic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C9H8O4

Molecular Weight:

180.16

CAS Number:

501-89-3

Catalog Number:

501-89-3

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

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

LogP

1.01190

Safety Information

Hazards

H315:
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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

180.04225873 g/mol

Monoisotopic Mass

180.04225873 g/mol

Topological Polar Surface Area

74.6Å²

Heavy Atom Count

Formal Charge

Complexity

204

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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