Benzene-1,3,5-triacetic acid - CAS 4435-67-0

Name: Benzene-1,3,5-triacetic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025573
Product Name:	Benzene-1,3,5-triacetic acid
CAS:	4435-67-0
Synonyms:	2-[3,5-bis(carboxymethyl)phenyl]acetic acid

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Computed Properties

IUPAC Name:	2-[3,5-bis(carboxymethyl)phenyl]acetic acid
Description:	Benzene-1,3,5-triacetic acid (CAS# 4435-67-0) is a useful research chemical compound.
Molecular Weight:	252.22
Molecular Formula:	C12H12O6
Canonical SMILES:	C1=C(C=C(C=C1CC(=O)O)CC(=O)O)CC(=O)O
InChI:	InChI=1S/C12H12O6/c13-10(14)4-7-1-8(5-11(15)16)3-9(2-7)6-12(17)18/h1-3H,4-6H2,(H,13,14)(H,15,16)(H,17,18)
InChI Key:	AJEIBHNKBLRDNT-UHFFFAOYSA-N
Boiling Point:	534.2 °C at 760 mmHg
Density:	1.468 g/cm³
MDL:	MFCD03095533
LogP:	0.56790

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[17746-05-3]C11H21ClO
Undecanoyl chloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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

Publication Number	Title	Priority Date
WO-2021081515-A2	Compositions and methods for the treatment of human immunodeficiency virus	20191025
WO-2021064219-A1	Phage cyclisation assay	20191002
WO-2021050612-A1	Compositions and methods for the treatment of respiratory syncytial virus	20190909
WO-2021046549-A1	Compositions and methods for the treatment of viral infections	20190906
CN-110330420-A	The preparation method of the acid of different substituents	20190731

PMID	Publication Date	Title	Journal
18586724	20080701	Detection of IUPAC and IUPAC-like chemical names	Bioinformatics (Oxford, England)
16676952	20060515	Metal-organic architectures of silver(I), cadmium(II), and copper(II) with a flexible tricarboxylate ligand	Inorganic chemistry
16124799	20050905	Syntheses, structures, and luminescent and magnetic properties of novel three-dimensional lanthanide complexes with 1,3,5-benzenetriacetate	Inorganic chemistry

Complexity:	273
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	252.06338810
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	252.06338810
Rotatable Bond Count:	6
Topological Polar Surface Area:	112 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3