4-Acetylbenzoic acid - CAS 586-89-0

Name: 4-Acetylbenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-acetylbenzoic acid
Description:	4-Acetylbenzoic acid (CAS# 586-89-0) is an intermediate used to prepare Curcumin Analogs with anti-oxidant activities. It is also used in the synthesis of quinuclidine benzamides as agonists of α7 nicotinic acetylcholine receptors.
Molecular Weight:	164.16
Molecular Formula:	C9H8O3
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChI Key:	QBHDSQZASIBAAI-UHFFFAOYSA-N
Boiling Point:	339.9 °C at 760 mmHg
Melting Point:	206-210 °C
Purity:	> 98.0 % (T)
Density:	1.229 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002561
LogP:	1.58740

GHS Hazard Statement:	H302 (12.5%): 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

Publication Number	Title	Priority Date
CN-112961096-A	Chalcone tryptophan derivatives with improved cisplatin nephrotoxicity and antitumor activity	20210205
CN-112485345-A	Comprehensive analysis method for chemical components of compound antidotal agent of antelope horn	20201105
CN-112062855-A	Development and application of medicinal therapeutic agent containing adapter	20200826
CN-111777681-A	Antibody combined with tight junction protein-18.2 and application thereof	20200706
CN-111659436-A	Electronegative heteroatom-transition metal co-doped carbon-based non-noble metal electrocatalyst and preparation method thereof	20200519

PMID	Publication Date	Title	Journal
22578697	20120615	Chemical oxidation of ibuprofen in the presence of iron species at near neutral pH	The Science of the total environment
21587832	20100605	3-Acetyl-benzoic acid	Acta crystallographica. Section E, Structure reports online
19959225	20100301	Polymeric micelles for the pH-dependent controlled, continuous low dose release of paclitaxel	Biomaterials
17942260	20080107	Comparative analysis of essential oil components in Pericarpium Citri Reticulatae Viride and Pericarpium Citri Reticulatae by GC-MS combined with chemometric resolution method	Journal of pharmaceutical and biomedical analysis
12009205	20020501	Application of a modified version of Habeeb's trinitrophenylation method for the characterization of hapten-protein conjugates in a reversed micellar medium	Journal of immunological methods

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.047344113
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6