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Isophthalic Acid

Catalog Number
ACM121915
CAS Number
121-91-5
Product Name
Isophthalic Acid
Structure
Category
Metal Organic Frameworks (MOFs); Monomers
Synonyms
5-CARBOXAMINODOTRYPTAMINE;5-carboxamidotrypamine;5-CAT;m-Phthalic Acid;1,3-Benzenedicarboxylic acid
Description
Isophthalic acid is an organic compound with the formula C6H4(CO2H)2. This colourless solid is an isomer of phthalic acid and terephthalic acid.
IUPAC Name
benzene-1,3-dicarboxylic acid
Molecular Weight
166.13
Molecular Formula
C8H6O4
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
214.32°C (rough estimate)
Melting Point
341-343ºC
Flash Point
217.3ºC
Purity
>99.0%(GC)(T)
Density
1.54
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 powder
Application
Isophthalic Acid serves as a versatile component integral to numerous industrial applications. As an aromatic dicarboxylic acid, it plays a crucial role in the production of high-performance unsaturated polyester resins, which are essential for creating durable gel coats. Its properties, such as hardness and resistance to stains and detergents, make it an excellent choice for polyester solid-surface countertops, offering a cost-effective alternative to acrylics. Isophthalic Acid's utility extends to enhancing the properties of resins used in coatings and high solids paints, as well as acting as a modifier in the production of PET bottles. Additionally, it is employed in the manufacture of alkyd and polyester resins, and its derivatives are pivotal in the creation of fire-resistant materials like Nomex, as well as high-performance polymers such as polybenzimidazole.
Storage
Store under inert gas
Color/Form
Crystalline powder;Colorless crystals;Needles from water or alcohol
Complexity
179
Covalently-Bonded Unit Count
1
EC Number
204-506-4
Exact Mass
166.026609g/mol
Formal Charge
0
Hazard Statements
H320 : Causes eye irritation.
Heat of Vaporization
1.0921X10+8 J/kmol at the melting point of 619.15 K (346 °C)
Heavy Atom Count
12
ICSC Number
0500
Log P
1.08300
MDL Number
MFCD00002516
MeSH Entry Terms
isophthalate;isophthalate, calcium (1:1)salt;isophthalate, copper (+2) salt;isophthalate, copper (+2) salt (1:1);isophthalate, disodium salt;isophthalate, iron (+2) salt;isophthalate, iron (+2) salt (1:1);isophthalic acid
Monoisotopic Mass
166.026609g/mol
NSC Number
15310
Other Experimental
Heat of formation: -802 kJ/mol at 25 °C;VP: 0.009 Pa (0.0675 mm Hg) at 100 °C;Triple point temperature and pressure = 619.15 K (estimated to be equal to the melting point), 2.8020X10+3 Pa;Boiling point = 753.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.);Melting point = 619.15 K (determined in sealed tube);Density = 9.0710 kmol/cu m at 20 °C;Heat of sublimation: 106.7 kJ/mol at 25 °C;log Kow = -2.34 at pH 7 (OECD 107 method);Henry's Law constant = 2.18X10-12 atm-cu m/mol at 25 °C(est);Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molecule-sec at 25 °C (est)
Precautionary Statements
P264 : Wash skin thoroughly after handling.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Refractive Index
1.5100 (estimate)
Rotatable Bond Count
2
RTECS Number
NT2007000
Safety Description
24/25-36-26
Signal Word
Warning
Stability
Stable. Incompatible with strong oxidizing agents, strong bases.
Storage Conditions
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
UNII
X35216H9FJ
Vapor Pressure
2.6X10-8 mm Hg at 25 °C(est)
Viscosity
0.00025186 Pa-s at 619.15K (346 °C)
WGK Germany
2
XLogP3
1.7
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