Isophthalic acid

Product Information

Molecular Formula:
C8H6O4
Molecular Weight:
166.13
Description
Isophthalic acid (CAS# 121-91-5) is a useful reagent for preparing semiconductor sealing materials, prepregs, build-up films, solder resists, dry films, and printed wiring boards.
Synonyms
benzene-1,3-dicarboxylic acid
IUPAC Name
benzene-1,3-dicarboxylic acid
Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI Key
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Boiling Point
412.3 °C
Melting Point
341-343 °C
Flash Point
217.3°C
Purity
85 %
Density
1.54 g/cm3
Solubility
6.02e-04 M;Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether;In methanol: 4.0 g/100 g at 25 °C; in propanol: 1.7 g/100 g at 25 °C, 2.7 g/100 g at 50 °C; in glacial acetic acid: 0.23 g/100 g at 25 °C;Insoluble in benzene, ligroin and ether;Water solubility: 120 mg/L at 25 °C, 350 mg/L at 50 °C, 3200 mg/L at 100 °C;In water, 5400 mg/L at 14 °C (pH adjusted water for complete dissociation);Solubility in water: none in cold water, poor in boiling water
Appearance
White solid with a slight unpleasant odor. sinks in water.
Application
Used to make plastics, unsaturated polyester resins, alkyd resins, polyamides, and thermoplastic polyesters; Used as a co-monomer with terephthalic acid to make plastic bottles and specialty resins; Used in formulations for adhesives, inks, wire enamels, and dental materials.
Storage
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refractive Index
1.5100 (estimate)
Stability
Stable. Incompatible with strong oxidizing agents, strong bases.
LogP
1.08300
Vapor Pressure
2.6X10-8 mm Hg at 25 °C(est)
Henry's Law Constant
2.18X10-12 atm-cu m/mol at 25 °C(est)
Decomposition
When heated to decomposition it emits acrid smoke and fumes
Dissociation Constants
pKa1 = 3.70; pKa2 = 4.60 at 25 °C

Safety Information

Hazards
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P337+P313:
If eye irritation persists:
Get medical advice/attention.

Computed Properties

XLogP3
1.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
166.02660867 g/mol
Monoisotopic Mass
166.02660867 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
179
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
US-10934384-B1 Polyurethane elastomer compositions, and processes thereof 2020-09-09
US-10934385-B1 Polyurethane elastomers, bio-additive foam compositions 2020-09-09
US-10968041-B1 High cut/gouge and abrasion resistance conveyor belt cover 2020-06-19
US-11028329-B1 Producing C6-C8 aromatics from FCC heavy naphtha 2020-04-10
US-10767004-B1 Tricyclodecane dimethanol composition and uses thereof 2020-01-13
US-2021187361-A1 Golf ball 2019-12-23
US-2021187884-A1 Liquid crystal polymer film and laminate comprising the same 2019-12-23
US-2021189059-A1 Laminate, circuit board, and liquid crystal polymer film applied to the same 2019-12-23
US-2021189075-A1 Liquid crystal polymer film and laminate comprising the same 2019-12-23
US-2021189118-A1 Liquid crystal polymer film and laminate comprising the same 2019-12-23

Literatures

PMID Publication Date Title Journal
23643828 2013-07-01 The C1 domain-targeted isophthalate derivative HMI-1b11 promotes neurite outgrowth and GAP-43 expression through PKCα activation in SH-SY5Y cells Pharmacological research
22954382 2012-09-25 Role of substrate in directing the self-assembly of multicomponent supramolecular networks at the liquid-solid interface ACS nano
22810849 2012-09-07 ε-Keggin-based coordination networks: Synthesis, structure and application toward green synthesis of polyoxometalate@graphene hybrids Dalton transactions (Cambridge, England : 2003)
22777783 2012-08-30 Migrating components in a polyurethane laminating adhesive identified using gas chromatography/mass spectrometry Rapid communications in mass spectrometry : RCM
22862681 2012-08-22 Anion complexation and transport by isophthalamide and dipicolinamide derivatives: DNA plasmid transformation in E. coli Journal of the American Chemical Society
22747641 2012-07-16 An isomorphous series of cubic, copper-based triazolyl isophthalate MOFs: linker substitution and adsorption properties Inorganic chemistry
22626499 2012-06-04 Magnetic nanosized {M(II)24}-wheel-based (M = Co, Ni) coordination polymers Inorganic chemistry
22451532 2012-05-01 Simultaneous determination of nine related substances in p-phthalic acid residue by RP-HPLC Journal of chromatographic science
22590058 2012-05-01 Poly[[diaqua-[μ(2)-3-carb-oxy-5-(pyridine-4-carboxamido)-benzoato][μ(4)-5-(pyridine-4-carboxamido)-isophthalato]cerium(III)] monohydrate] Acta crystallographica. Section E, Structure reports online
22590305 2012-05-01 3-Eth-oxy-carbonyl-2-hy-droxy-6-meth-oxy-4-methyl-benzoic acid Acta crystallographica. Section E, Structure reports online
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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