1,4-Naphthalenedicarboxylic Acid

Inquiry

Molecular Formula:

C12H8O4

Molecular Weight:

216.19

CAS Number:

605-70-9

Catalog Number:

605-70-9

Product Information

Molecular Formula:

C12H8O4

Molecular Weight:

216.19

Description

1,4-Naphthalenedicarboxylic Acid (CAS# 605-70-9) is a useful research chemical.

Synonyms

naphthalene-1,4-dicarboxylic acid; naphthalene-1,4-dicarboxylic acid

IUPAC Name

naphthalene-1,4-dicarboxylic acid

Canonical SMILES

C1=CC=C2C(=C1)C(=CC=C2C(=O)O)C(=O)O

InChI

InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)

InChI Key

ABMFBCRYHDZLRD-UHFFFAOYSA-N

Boiling Point

490.2±28.0 °C (Predicted)

Melting Point

320 °C

Purity

> 95.0 % (T)

Density

1.54 g/cm³

Appearance

Light yellow to yellow to orange powder to crystal

Storage

Store under inert gas

LogP

2.23620

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye 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

Computed Properties

XLogP3

2.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

216.04225873 g/mol

Monoisotopic Mass

216.04225873 g/mol

Topological Polar Surface Area

74.6Å²

Heavy Atom Count

Formal Charge

Complexity

269

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
CN-114149659-A	Resin composition and use thereof	2021-12-31
CN-114031757-A	Nano silicon dioxide modified polyester and preparation method and application thereof	2021-12-16
CN-114014750-A	Method for separating and purifying 1, 4-naphthalenedicarboxylic acid from distillation residue of 1, 4-naphthalenedicarboxylic acid reaction mother liquor	2021-11-29
CN-114113388-A	Method for detecting related substances in 4-oximinomethyl-1-naphthoic acid	2021-11-24
CN-114050245-A	Composite cathode material with spring-shaped lamellar structure and preparation method and application thereof	2021-11-16
CN-114163641-A	Ammonium polybenzimidazole and alkaline ion exchange membrane thereof, and preparation method and application of ionomer	2021-11-12
JP-2022029460-A	Release film for molding solid polymer fuel cell components	2021-11-08
CN-113817158-A	Preparation method of high-temperature-resistant nylon resin	2021-10-26
CN-114044913-A	Metal-organic framework material and preparation method thereof	2021-10-25
CN-113980255-A	Thick coating pinhole resistant polyester resin and preparation method and application thereof	2021-10-21

Literatures

PMID	Publication Date	Title	Journal
22832416	2012-09-21	Ionothermal syntheses, crystal structures and properties of three-dimensional rare earth metal-organic frameworks with 1,4-naphthalenedicarboxylic acid	Dalton transactions (Cambridge, England : 2003)
22514027	2012-05-01	Microenvironmental control of enantiodifferentiating photocyclization of 5-hydroxy-1,1-diphenylpentene through selective solvation	Chirality
21754678	2011-06-01	Bis[μ-1,2-bis-(1H-imidazol-1-ylmeth-yl)benzene-κN:N]disilver(I) bis-(4-carb-oxy-naphthalene-1-carboxyl-ate) tetra-hydrate	Acta crystallographica. Section E, Structure reports online
21578583	2009-11-07	Poly[aqua-bis(μ(4)-naphthalene-1,4-di-carboxyl-ato)(1,10-phenanthroline-5,6-dione)dimanganese(II)]	Acta crystallographica. Section E, Structure reports online
19726847	2009-09-01	A novel parallel interpenetrating two-dimensional (4,4) network: poly[[mu2-1,4-bis(imidazol-1-ylmethyl)benzene](mu2-naphthalene-1,4-dicarboxylato)zinc(II)]	Acta crystallographica. Section C, Crystal structure communications
21582743	2009-06-27	Hexakis(1H-imidazole-κN)cobalt(II) triaqua-tris(1H-imidazole-κN)cobalt(II) bis-(naphthalene-1,4-dicarboxyl-ate)	Acta crystallographica. Section E, Structure reports online
21582363	2009-03-25	Poly[(μ-4,4'-bipyridine)(μ-naphthalene-1,4-dicarboxyl-ato)manganese(II)]	Acta crystallographica. Section E, Structure reports online
21581469	2008-12-20	Poly[(μ(6)-naphthalene-1,4-dicarboxyl-ato-κO:O:O:O:O:O)iron(II)]	Acta crystallographica. Section E, Structure reports online
21581486	2008-12-20	Poly[(μ-4,4'-bipyridine)(μ-naph-tha-lene-1,4-dicarboxyl-ato)iron(II)]	Acta crystallographica. Section E, Structure reports online
21581169	2008-11-20	Poly[μ-aqua-[μ-1,1'-(butane-1,4-di-yl)diimidazole]bis-(μ(4)-naphthalene-1,4-dicarboxyl-ato)dicadmium(II)]	Acta crystallographica. Section E, Structure reports online

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